5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide

C11H10N6OS — CID 11832590

IUPAC5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1n[nH]nc1C(N)=O
InChIInChI=1S/C11H10N6OS/c1-5-2-3-7-6(4-5)13-11(19)17(7)10-8(9(12)18)14-16-15-10/h2-4H,1H3,(H2,12,18)(H,13,19)(H,14,15,16)
InChIKeyDOYPMHLBYGWMHH-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.21
Rot. Bonds2

About 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide

5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide (PubChem CID 11832590) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide
PubChem CID11832590
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1n[nH]nc1C(N)=O
InChIInChI=1S/C11H10N6OS/c1-5-2-3-7-6(4-5)13-11(19)17(7)10-8(9(12)18)14-16-15-10/h2-4H,1H3,(H2,12,18)(H,13,19)(H,14,15,16)
InChIKeyDOYPMHLBYGWMHH-UHFFFAOYSA-N
XLogP1.21
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
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 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide (CID 11832590) is 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide is Cc1ccc2c(c1)[nH]c(=S)n2-c1n[nH]nc1C(N)=O.
What is the InChIKey of 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
The InChIKey is DOYPMHLBYGWMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6OS/c1-5-2-3-7-6(4-5)13-11(19)17(7)10-8(9(12)18)14-16-15-10/h2-4H,1H3,(H2,12,18)(H,13,19)(H,14,15,16).
What are the key properties of 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide?
5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide has a molecular weight of 274.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 11832590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).