1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid

C17H14FN3O3 — CID 56768881

IUPAC1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2ccc(C)cc2)cc1F
InChIInChI=1S/C17H14FN3O3/c1-10-3-5-11(6-4-10)16-15(17(22)23)19-20-21(16)12-7-8-14(24-2)13(18)9-12/h3-9H,1-2H3,(H,22,23)
InChIKeyCRDPUYBGPYZHMU-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.09
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid

1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 56768881) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID56768881
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2ccc(C)cc2)cc1F
InChIInChI=1S/C17H14FN3O3/c1-10-3-5-11(6-4-10)16-15(17(22)23)19-20-21(16)12-7-8-14(24-2)13(18)9-12/h3-9H,1-2H3,(H,22,23)
InChIKeyCRDPUYBGPYZHMU-UHFFFAOYSA-N
XLogP3.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-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-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 728316
Methyl 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 89723873
1-(4-Methoxyphenyl)-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 811978
(3-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374996
(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 27374997
4-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585437
2-fluorobenzyl 1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 42585440
5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 73333194
1-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carboxylic acid
CID 73333195
(4-methoxyphenyl){5-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-4-yl}methanone
CID 1489081
1-[4-(Difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 43145918

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid (CID 56768881) is 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid is COc1ccc(-n2nnc(C(=O)O)c2-c2ccc(C)cc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is CRDPUYBGPYZHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-10-3-5-11(6-4-10)16-15(17(22)23)19-20-21(16)12-7-8-14(24-2)13(18)9-12/h3-9H,1-2H3,(H,22,23).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 327.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).