N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

C13H12ClN5O3 — CID 24604292

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc(C#N)n2)c(OC)cc1Cl
InChIInChI=1S/C13H12ClN5O3/c1-21-10-4-9(11(22-2)3-8(10)14)17-13(20)6-19-7-16-12(5-15)18-19/h3-4,7H,6H2,1-2H3,(H,17,20)
InChIKeyKXMXCMJBZFZQHY-UHFFFAOYSA-N
MW321.72 g/mol
LogP1.46
Rot. Bonds5

About N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (PubChem CID 24604292) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
PubChem CID24604292
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc(C#N)n2)c(OC)cc1Cl
InChIInChI=1S/C13H12ClN5O3/c1-21-10-4-9(11(22-2)3-8(10)14)17-13(20)6-19-7-16-12(5-15)18-19/h3-4,7H,6H2,1-2H3,(H,17,20)
InChIKeyKXMXCMJBZFZQHY-UHFFFAOYSA-N
XLogP1.46
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide
CID 749664
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 15992281
N-(4-chloro-2,5-dimethoxyphenyl)-2-imidazol-1-ylacetamide
CID 41673830
N-(4-chloro-2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 25665411
N-(4-chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 715099
N~3~-(4-Chloro-2,5-dimethoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 22432347
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466486
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468191
N-(4-chloro-2,5-dimethoxyphenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 8501552
1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 15944286
1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 15944311
1-(4-chlorophenyl)-N-(2-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 15944315

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (CID 24604292) is N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is COc1cc(NC(=O)Cn2cnc(C#N)n2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The InChIKey is KXMXCMJBZFZQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3/c1-21-10-4-9(11(22-2)3-8(10)14)17-13(20)6-19-7-16-12(5-15)18-19/h3-4,7H,6H2,1-2H3,(H,17,20).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide has a molecular weight of 321.72 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 24604292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).