1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole

C17H15N5S — CID 4083279

IUPAC1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole
SMILESc1ccc(Cn2c(SCc3ncn[nH]3)nc3ccccc32)cc1
InChIInChI=1S/C17H15N5S/c1-2-6-13(7-3-1)10-22-15-9-5-4-8-14(15)20-17(22)23-11-16-18-12-19-21-16/h1-9,12H,10-11H2,(H,18,19,21)
InChIKeyNPSUNWBXXMKUPG-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.49
Rot. Bonds5

About 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole

1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole (PubChem CID 4083279) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole
PubChem CID4083279
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole
SMILESc1ccc(Cn2c(SCc3ncn[nH]3)nc3ccccc32)cc1
InChIInChI=1S/C17H15N5S/c1-2-6-13(7-3-1)10-22-15-9-5-4-8-14(15)20-17(22)23-11-16-18-12-19-21-16/h1-9,12H,10-11H2,(H,18,19,21)
InChIKeyNPSUNWBXXMKUPG-UHFFFAOYSA-N
XLogP3.49
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole?
The IUPAC name of 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole (CID 4083279) is 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole.
What is the SMILES notation for 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole?
The canonical SMILES for 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole is c1ccc(Cn2c(SCc3ncn[nH]3)nc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole?
The InChIKey is NPSUNWBXXMKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-2-6-13(7-3-1)10-22-15-9-5-4-8-14(15)20-17(22)23-11-16-18-12-19-21-16/h1-9,12H,10-11H2,(H,18,19,21).
What are the key properties of 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole?
1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole has a molecular weight of 321.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)benzimidazole is sourced from PubChem (CID 4083279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).