N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

C14H12N4OS2 — CID 4162905

IUPACN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C14H12N4OS2/c19-13(11-7-4-8-21-11)15-9-12-16-17-14(20)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,20)
InChIKeyRYAZVXLADCUHAQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.92
Rot. Bonds4

About N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 4162905) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
PubChem CID4162905
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC NameN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C14H12N4OS2/c19-13(11-7-4-8-21-11)15-9-12-16-17-14(20)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,20)
InChIKeyRYAZVXLADCUHAQ-UHFFFAOYSA-N
XLogP2.92
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (CID 4162905) is N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1cccs1.
What is the InChIKey of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is RYAZVXLADCUHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c19-13(11-7-4-8-21-11)15-9-12-16-17-14(20)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,20).
What are the key properties of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4162905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).