2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile

C12H10N6S — CID 104714651

IUPAC2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CCn3ccnn3)c2c1
InChIInChI=1S/C12H10N6S/c13-8-9-1-2-10-11(7-9)18(12(19)15-10)6-5-17-4-3-14-16-17/h1-4,7H,5-6H2,(H,15,19)
InChIKeySDARDXSFFMHHSJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.86
Rot. Bonds3

About 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile

2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile (PubChem CID 104714651) has the molecular formula C12H10N6S and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
PubChem CID104714651
Molecular FormulaC12H10N6S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CCn3ccnn3)c2c1
InChIInChI=1S/C12H10N6S/c13-8-9-1-2-10-11(7-9)18(12(19)15-10)6-5-17-4-3-14-16-17/h1-4,7H,5-6H2,(H,15,19)
InChIKeySDARDXSFFMHHSJ-UHFFFAOYSA-N
XLogP1.86
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 113413013
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
CID 104714624
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106034852
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714626
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile (CID 104714651) is 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(CCn3ccnn3)c2c1.
What is the InChIKey of 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile?
The InChIKey is SDARDXSFFMHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6S/c13-8-9-1-2-10-11(7-9)18(12(19)15-10)6-5-17-4-3-14-16-17/h1-4,7H,5-6H2,(H,15,19).
What are the key properties of 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile?
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile has a molecular weight of 270.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).