1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid

C18H17N3O2 — CID 94940424

IUPAC1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)nnn2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H17N3O2/c1-11-5-4-6-14(8-11)17-16(18(22)23)19-20-21(17)15-9-12(2)7-13(3)10-15/h4-10H,1-3H3,(H,22,23)
InChIKeyKAVPLCKGJQNWFJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.56
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid

1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid (PubChem CID 94940424) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
PubChem CID94940424
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)nnn2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H17N3O2/c1-11-5-4-6-14(8-11)17-16(18(22)23)19-20-21(17)15-9-12(2)7-13(3)10-15/h4-10H,1-3H3,(H,22,23)
InChIKeyKAVPLCKGJQNWFJ-UHFFFAOYSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 50945152
1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 82211907
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid (CID 94940424) is 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid is Cc1cccc(-c2c(C(=O)O)nnn2-c2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is KAVPLCKGJQNWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-5-4-6-14(8-11)17-16(18(22)23)19-20-21(17)15-9-12(2)7-13(3)10-15/h4-10H,1-3H3,(H,22,23).
What are the key properties of 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid?
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).