2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole

C16H14N6S — CID 662948

IUPAC2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
SMILESCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
InChIInChI=1S/C16H14N6S/c1-22-15(11-5-4-8-17-9-11)20-21-16(22)23-10-14-18-12-6-2-3-7-13(12)19-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyGOGNDUBSMLYDCK-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.05
Rot. Bonds4

About 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole

2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole (PubChem CID 662948) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
PubChem CID662948
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
SMILESCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
InChIInChI=1S/C16H14N6S/c1-22-15(11-5-4-8-17-9-11)20-21-16(22)23-10-14-18-12-6-2-3-7-13(12)19-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyGOGNDUBSMLYDCK-UHFFFAOYSA-N
XLogP3.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole (CID 662948) is 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole is Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
The InChIKey is GOGNDUBSMLYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-22-15(11-5-4-8-17-9-11)20-21-16(22)23-10-14-18-12-6-2-3-7-13(12)19-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole?
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole has a molecular weight of 322.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 662948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).