1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid

C12H12FN3O3 — CID 53193037

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2C)cc1F
InChIInChI=1S/C12H12FN3O3/c1-7-11(12(17)18)14-15-16(7)6-8-3-4-10(19-2)9(13)5-8/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeySKPAUPYHNJQQMG-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.48
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 53193037) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID53193037
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2C)cc1F
InChIInChI=1S/C12H12FN3O3/c1-7-11(12(17)18)14-15-16(7)6-8-3-4-10(19-2)9(13)5-8/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeySKPAUPYHNJQQMG-UHFFFAOYSA-N
XLogP1.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 79708610
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-(3,4-dimethoxyphenyl)-1-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]ethanone
CID 147434709
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 65096517
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56768881
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 53193037) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2C)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is SKPAUPYHNJQQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-11(12(17)18)14-15-16(7)6-8-3-4-10(19-2)9(13)5-8/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 1.48, 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)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 53193037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).