1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole

C11H11N5S — CID 658652

IUPAC1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole
SMILESCn1c(CSc2ncn[nH]2)nc2ccccc21
InChIInChI=1S/C11H11N5S/c1-16-9-5-3-2-4-8(9)14-10(16)6-17-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,12,13,15)
InChIKeyOJJUIPQWEHDHEI-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.98
Rot. Bonds3

About 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole

1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole (PubChem CID 658652) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole
PubChem CID658652
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole
SMILESCn1c(CSc2ncn[nH]2)nc2ccccc21
InChIInChI=1S/C11H11N5S/c1-16-9-5-3-2-4-8(9)14-10(16)6-17-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,12,13,15)
InChIKeyOJJUIPQWEHDHEI-UHFFFAOYSA-N
XLogP1.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole?
The IUPAC name of 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole (CID 658652) is 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole.
What is the SMILES notation for 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole?
The canonical SMILES for 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole is Cn1c(CSc2ncn[nH]2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole?
The InChIKey is OJJUIPQWEHDHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-16-9-5-3-2-4-8(9)14-10(16)6-17-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,12,13,15).
What are the key properties of 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole?
1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole has a molecular weight of 245.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole is sourced from PubChem (CID 658652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).