1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide

C18H20N6O2S2 — CID 7494203

IUPAC1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
SMILESCCCCn1c(CSc2nnc3ccccn23)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H20N6O2S2/c1-2-3-9-23-15-8-7-13(28(19,25)26)11-14(15)20-17(23)12-27-18-22-21-16-6-4-5-10-24(16)18/h4-8,10-11H,2-3,9,12H2,1H3,(H2,19,25,26)
InChIKeyGBLWSARTWXNESY-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.82
Rot. Bonds7

About 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide

1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide (PubChem CID 7494203) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
PubChem CID7494203
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
SMILESCCCCn1c(CSc2nnc3ccccn23)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H20N6O2S2/c1-2-3-9-23-15-8-7-13(28(19,25)26)11-14(15)20-17(23)12-27-18-22-21-16-6-4-5-10-24(16)18/h4-8,10-11H,2-3,9,12H2,1H3,(H2,19,25,26)
InChIKeyGBLWSARTWXNESY-UHFFFAOYSA-N
XLogP2.82
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide (CID 7494203) is 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide is CCCCn1c(CSc2nnc3ccccn23)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
The InChIKey is GBLWSARTWXNESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-2-3-9-23-15-8-7-13(28(19,25)26)11-14(15)20-17(23)12-27-18-22-21-16-6-4-5-10-24(16)18/h4-8,10-11H,2-3,9,12H2,1H3,(H2,19,25,26).
What are the key properties of 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide?
1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide has a molecular weight of 416.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 7494203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).