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2-[2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide structure
2-[2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide structure

2-[2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Iupac Name:disodium;dioxido-oxo-sulfanylidene-$l^{6}-sulfane;pentahydrate
CAS No.: 10102-17-7
Molecular Weight:248.172
Modify Date.: 2022-04-20 22:08
1. Names and Identifiers
1.1 Name
2-[2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
1.2 Synonyms

2-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide MCULE-3394801219

1.3 CAS No.
10102-17-7
1.4 CID
61475
1.5 Molecular Formula
C2H5N3OS (isomer)
1.6 Inchi
InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2
1.7 InChkey
PODWXQQNRWNDGD-UHFFFAOYSA-L
1.8 Canonical Smiles
O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]
1.9 Isomers Smiles
O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]
2. Properties
3.1 Melting point
48.5℃
3.1 Precise Quality
247.96100
3.1 PSA
149.81000
3.1 logP
0.18830
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
WE6660000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 248.172g/mol
  • Molecular Formula: C2H5N3OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 247.96124818
  • Monoisotopic Mass: 247.96124818
  • Complexity: 82.6
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 109
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 8
  • CACTVS Substructure Key Fingerprint: AAADccAAPDBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation