1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

C19H17N7O2S2 — CID 56509673

IUPAC1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
SMILESCC(C(=O)Nc1ccc(-n2ccc(C(N)=O)n2)cc1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C19H17N7O2S2/c1-11(26-17(22-23-19(26)29)15-3-2-10-30-15)18(28)21-12-4-6-13(7-5-12)25-9-8-14(24-25)16(20)27/h2-11H,1H3,(H2,20,27)(H,21,28)(H,23,29)
InChIKeyWNPFWHLPHWZLLQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.15
Rot. Bonds6

About 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide (PubChem CID 56509673) has the molecular formula C19H17N7O2S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
PubChem CID56509673
Molecular FormulaC19H17N7O2S2
Molecular Weight439.53 g/mol
Exact Mass439.09
IUPAC Name1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
SMILESCC(C(=O)Nc1ccc(-n2ccc(C(N)=O)n2)cc1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C19H17N7O2S2/c1-11(26-17(22-23-19(26)29)15-3-2-10-30-15)18(28)21-12-4-6-13(7-5-12)25-9-8-14(24-25)16(20)27/h2-11H,1H3,(H2,20,27)(H,21,28)(H,23,29)
InChIKeyWNPFWHLPHWZLLQ-UHFFFAOYSA-N
XLogP3.15
TPSA123.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
(2R)-N-(3-fluorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52537554
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773
(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049739
(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99629136
N-(3-chloro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 75368868
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129136

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide (CID 56509673) is 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide is CC(C(=O)Nc1ccc(-n2ccc(C(N)=O)n2)cc1)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
The InChIKey is WNPFWHLPHWZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S2/c1-11(26-17(22-23-19(26)29)15-3-2-10-30-15)18(28)21-12-4-6-13(7-5-12)25-9-8-14(24-25)16(20)27/h2-11H,1H3,(H2,20,27)(H,21,28)(H,23,29).
What are the key properties of 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 56509673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).