4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide

C16H13N5OS — CID 25329317

IUPAC4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
SMILESNC(=O)c1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C16H13N5OS/c17-14(22)11-7-5-10(6-8-11)9-23-16-20-19-15-18-12-3-1-2-4-13(12)21(15)16/h1-8H,9H2,(H2,17,22)(H,18,19)
InChIKeyPSNGIXINKKUGMB-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.60
Rot. Bonds4

About 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide

4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide (PubChem CID 25329317) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
PubChem CID25329317
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
SMILESNC(=O)c1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C16H13N5OS/c17-14(22)11-7-5-10(6-8-11)9-23-16-20-19-15-18-12-3-1-2-4-13(12)21(15)16/h1-8H,9H2,(H2,17,22)(H,18,19)
InChIKeyPSNGIXINKKUGMB-UHFFFAOYSA-N
XLogP2.60
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide?
The IUPAC name of 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide (CID 25329317) is 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide.
What is the SMILES notation for 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide?
The canonical SMILES for 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide is NC(=O)c1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1.
What is the InChIKey of 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide?
The InChIKey is PSNGIXINKKUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-14(22)11-7-5-10(6-8-11)9-23-16-20-19-15-18-12-3-1-2-4-13(12)21(15)16/h1-8H,9H2,(H2,17,22)(H,18,19).
What are the key properties of 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide?
4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide has a molecular weight of 323.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 25329317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).