2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide

C19H16ClN7O2S — CID 4840204

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESNC(=O)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C19H16ClN7O2S/c20-12-5-1-3-7-14(12)27-16(9-26-11-22-13-6-2-4-8-15(13)26)24-25-19(27)30-10-17(28)23-18(21)29/h1-8,11H,9-10H2,(H3,21,23,28,29)
InChIKeyXIXRPIWSBPZJIA-UHFFFAOYSA-N
MW441.90 g/mol
LogP2.61
Rot. Bonds6

About 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (PubChem CID 4840204) has the molecular formula C19H16ClN7O2S and a molecular weight of 441.90 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
PubChem CID4840204
Molecular FormulaC19H16ClN7O2S
Molecular Weight441.90 g/mol
Exact Mass441.08
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
SMILESNC(=O)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C19H16ClN7O2S/c20-12-5-1-3-7-14(12)27-16(9-26-11-22-13-6-2-4-8-15(13)26)24-25-19(27)30-10-17(28)23-18(21)29/h1-8,11H,9-10H2,(H3,21,23,28,29)
InChIKeyXIXRPIWSBPZJIA-UHFFFAOYSA-N
XLogP2.61
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4878249
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2087298
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 41184962
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3936640
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4833593
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
CID 1313920
2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56702068
3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 24587304
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 40608187
2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide (CID 4840204) is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is NC(=O)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
The InChIKey is XIXRPIWSBPZJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2S/c20-12-5-1-3-7-14(12)27-16(9-26-11-22-13-6-2-4-8-15(13)26)24-25-19(27)30-10-17(28)23-18(21)29/h1-8,11H,9-10H2,(H3,21,23,28,29).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide?
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide has a molecular weight of 441.90 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide is sourced from PubChem (CID 4840204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).