4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one

C20H15ClN6OS — CID 155540460

IUPAC4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(Cn2cc(CSc3nc4ccccc4[nH]3)nn2)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H15ClN6OS/c21-13-5-6-16-15(8-13)12(7-19(28)22-16)9-27-10-14(25-26-27)11-29-20-23-17-3-1-2-4-18(17)24-20/h1-8,10H,9,11H2,(H,22,28)(H,23,24)
InChIKeyZPCCUCSUZUTOKE-UHFFFAOYSA-N
MW422.90 g/mol
LogP3.99
Rot. Bonds5

About 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one

4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one (PubChem CID 155540460) has the molecular formula C20H15ClN6OS and a molecular weight of 422.90 g/mol. Its IUPAC name is 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one
PubChem CID155540460
Molecular FormulaC20H15ClN6OS
Molecular Weight422.90 g/mol
Exact Mass422.07
IUPAC Name4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(Cn2cc(CSc3nc4ccccc4[nH]3)nn2)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H15ClN6OS/c21-13-5-6-16-15(8-13)12(7-19(28)22-16)9-27-10-14(25-26-27)11-29-20-23-17-3-1-2-4-18(17)24-20/h1-8,10H,9,11H2,(H,22,28)(H,23,24)
InChIKeyZPCCUCSUZUTOKE-UHFFFAOYSA-N
XLogP3.99
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one (CID 155540460) is 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one is O=c1cc(Cn2cc(CSc3nc4ccccc4[nH]3)nn2)c2cc(Cl)ccc2[nH]1.
What is the InChIKey of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one?
The InChIKey is ZPCCUCSUZUTOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6OS/c21-13-5-6-16-15(8-13)12(7-19(28)22-16)9-27-10-14(25-26-27)11-29-20-23-17-3-1-2-4-18(17)24-20/h1-8,10H,9,11H2,(H,22,28)(H,23,24).
What are the key properties of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one?
4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one has a molecular weight of 422.90 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 155540460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).