1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C12H10BrF2N3O3 — CID 102644679

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCOc1ccc(Br)c(Cn2nnc(C(=O)O)c2C(F)F)c1
InChIInChI=1S/C12H10BrF2N3O3/c1-21-7-2-3-8(13)6(4-7)5-18-10(11(14)15)9(12(19)20)16-17-18/h2-4,11H,5H2,1H3,(H,19,20)
InChIKeyGWHDUMUPJSZLBR-UHFFFAOYSA-N
MW362.13 g/mol
LogP2.73
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644679) has the molecular formula C12H10BrF2N3O3 and a molecular weight of 362.13 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644679
Molecular FormulaC12H10BrF2N3O3
Molecular Weight362.13 g/mol
Exact Mass360.99
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCOc1ccc(Br)c(Cn2nnc(C(=O)O)c2C(F)F)c1
InChIInChI=1S/C12H10BrF2N3O3/c1-21-7-2-3-8(13)6(4-7)5-18-10(11(14)15)9(12(19)20)16-17-18/h2-4,11H,5H2,1H3,(H,19,20)
InChIKeyGWHDUMUPJSZLBR-UHFFFAOYSA-N
XLogP2.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)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-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyltriazol-4-amine
CID 79542535
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
CID 106717011
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644679) is 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is COc1ccc(Br)c(Cn2nnc(C(=O)O)c2C(F)F)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is GWHDUMUPJSZLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O3/c1-21-7-2-3-8(13)6(4-7)5-18-10(11(14)15)9(12(19)20)16-17-18/h2-4,11H,5H2,1H3,(H,19,20).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 362.13 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).