5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C12H11F2N3O3 — CID 102644508

IUPAC5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2C(F)F)cc1
InChIInChI=1S/C12H11F2N3O3/c1-20-8-4-2-7(3-5-8)6-17-10(11(13)14)9(12(18)19)15-16-17/h2-5,11H,6H2,1H3,(H,18,19)
InChIKeyUJCQSTIQXDHXIM-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.97
Rot. Bonds5

About 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 102644508) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID102644508
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2C(F)F)cc1
InChIInChI=1S/C12H11F2N3O3/c1-20-8-4-2-7(3-5-8)6-17-10(11(13)14)9(12(18)19)15-16-17/h2-5,11H,6H2,1H3,(H,18,19)
InChIKeyUJCQSTIQXDHXIM-UHFFFAOYSA-N
XLogP1.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 102644508) is 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2C(F)F)cc1.
What is the InChIKey of 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is UJCQSTIQXDHXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-20-8-4-2-7(3-5-8)6-17-10(11(13)14)9(12(18)19)15-16-17/h2-5,11H,6H2,1H3,(H,18,19).
What are the key properties of 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 283.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).