5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide

C11H12ClN5O — CID 6498307

IUPAC5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1N
InChIInChI=1S/C11H12ClN5O/c1-6-3-4-7(5-8(6)12)17-10(13)9(15-16-17)11(18)14-2/h3-5H,13H2,1-2H3,(H,14,18)
InChIKeyDGSWLLXSVGVAME-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.17
Rot. Bonds2

About 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide

5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide (PubChem CID 6498307) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
PubChem CID6498307
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1N
InChIInChI=1S/C11H12ClN5O/c1-6-3-4-7(5-8(6)12)17-10(13)9(15-16-17)11(18)14-2/h3-5H,13H2,1-2H3,(H,14,18)
InChIKeyDGSWLLXSVGVAME-UHFFFAOYSA-N
XLogP1.17
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 7184539
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
5-amino-N-(2,5-dimethylphenyl)-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 27261131
5-amino-N-cyclohexyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 6498309
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide (CID 6498307) is 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide is CNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide?
The InChIKey is DGSWLLXSVGVAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-6-3-4-7(5-8(6)12)17-10(13)9(15-16-17)11(18)14-2/h3-5H,13H2,1-2H3,(H,14,18).
What are the key properties of 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide?
5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide has a molecular weight of 265.70 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 6498307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).