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

C18H16ClN5OS — CID 18201666

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1n[nH]c2nc3ccccc3n12)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN5OS/c19-13-5-3-4-12(10-13)8-9-20-16(25)11-26-18-23-22-17-21-14-6-1-2-7-15(14)24(17)18/h1-7,10H,8-9,11H2,(H,20,25)(H,21,22)
InChIKeyGGLRFVALTXMUJO-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.32
Rot. Bonds6

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

N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 18201666) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
PubChem CID18201666
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1n[nH]c2nc3ccccc3n12)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN5OS/c19-13-5-3-4-12(10-13)8-9-20-16(25)11-26-18-23-22-17-21-14-6-1-2-7-15(14)24(17)18/h1-7,10H,8-9,11H2,(H,20,25)(H,21,22)
InChIKeyGGLRFVALTXMUJO-UHFFFAOYSA-N
XLogP3.32
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2705274
N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2430999
(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523
N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 8806652
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2469967
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404
N-(1-ethylbenzimidazol-2-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2773086

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 18201666) is N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is O=C(CSc1n[nH]c2nc3ccccc3n12)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The InChIKey is GGLRFVALTXMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c19-13-5-3-4-12(10-13)8-9-20-16(25)11-26-18-23-22-17-21-14-6-1-2-7-15(14)24(17)18/h1-7,10H,8-9,11H2,(H,20,25)(H,21,22).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 385.88 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 18201666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).