N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

C17H14ClN5OS — CID 2705274

IUPACN-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1n[nH]c2nc3ccccc3n12)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5OS/c18-12-7-5-11(6-8-12)9-19-15(24)10-25-17-22-21-16-20-13-3-1-2-4-14(13)23(16)17/h1-8H,9-10H2,(H,19,24)(H,20,21)
InChIKeyCOTOENMJVHFSFR-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.27
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 2705274) has the molecular formula C17H14ClN5OS and a molecular weight of 371.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
PubChem CID2705274
Molecular FormulaC17H14ClN5OS
Molecular Weight371.85 g/mol
Exact Mass371.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1n[nH]c2nc3ccccc3n12)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5OS/c18-12-7-5-11(6-8-12)9-19-15(24)10-25-17-22-21-16-20-13-3-1-2-4-14(13)23(16)17/h1-8H,9-10H2,(H,19,24)(H,20,21)
InChIKeyCOTOENMJVHFSFR-UHFFFAOYSA-N
XLogP3.27
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 18201666
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2430999
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2469967
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
N-[(4-chlorophenyl)methyl]-2-(1-hexylbenzimidazol-2-yl)sulfanylacetamide
CID 7173108
N-(1-ethylbenzimidazol-2-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2773086
N-[(4-chlorophenyl)methyl]-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 46324939
1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 2617590

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 2705274) is N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is O=C(CSc1n[nH]c2nc3ccccc3n12)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The InChIKey is COTOENMJVHFSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS/c18-12-7-5-11(6-8-12)9-19-15(24)10-25-17-22-21-16-20-13-3-1-2-4-14(13)23(16)17/h1-8H,9-10H2,(H,19,24)(H,20,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 371.85 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 2705274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).