1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid

C20H19N3O4 — CID 174629160

IUPAC1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)cc1-n1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C20H19N3O4/c1-11(2)18-17(20(26)27)21-22-23(18)16-10-14(13-7-5-4-6-8-13)9-15(12(16)3)19(24)25/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKeyCICXQINUWUEOMM-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.76
Rot. Bonds5

About 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 174629160) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID174629160
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)cc1-n1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C20H19N3O4/c1-11(2)18-17(20(26)27)21-22-23(18)16-10-14(13-7-5-4-6-8-13)9-15(12(16)3)19(24)25/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKeyCICXQINUWUEOMM-UHFFFAOYSA-N
XLogP3.76
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
N-(1-hydroxypropan-2-yl)-2-methyl-5-phenyl-3-(5-propan-2-yltetrazol-1-yl)benzamide
CID 159139757
2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
CID 174586324
1-(2-bromo-5-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107626220
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325155
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 65436372
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 174629160) is 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2)cc1-n1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is CICXQINUWUEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11(2)18-17(20(26)27)21-22-23(18)16-10-14(13-7-5-4-6-8-13)9-15(12(16)3)19(24)25/h4-11H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 174629160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).