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

C11H11ClN4O — CID 82198923

IUPAC1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(N)=O)c2C)cc1Cl
InChIInChI=1S/C11H11ClN4O/c1-6-3-4-8(5-9(6)12)16-7(2)10(11(13)17)14-15-16/h3-5H,1-2H3,(H2,13,17)
InChIKeyDDUBTZCTBZFYLP-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.64
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 82198923) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID82198923
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(N)=O)c2C)cc1Cl
InChIInChI=1S/C11H11ClN4O/c1-6-3-4-8(5-9(6)12)16-7(2)10(11(13)17)14-15-16/h3-5H,1-2H3,(H2,13,17)
InChIKeyDDUBTZCTBZFYLP-UHFFFAOYSA-N
XLogP1.64
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
CID 6498307
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 7184539
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82197593
methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649515

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide (CID 82198923) is 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nnc(C(N)=O)c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is DDUBTZCTBZFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-6-3-4-8(5-9(6)12)16-7(2)10(11(13)17)14-15-16/h3-5H,1-2H3,(H2,13,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 250.69 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 82198923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).