5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid

C13H13F2N3O2 — CID 102644615

IUPAC5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc(Cn2nnc(C(=O)O)c2C(F)F)cc1C
InChIInChI=1S/C13H13F2N3O2/c1-7-3-4-9(5-8(7)2)6-18-11(12(14)15)10(13(19)20)16-17-18/h3-5,12H,6H2,1-2H3,(H,19,20)
InChIKeyRGOOVLONFHMODH-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.58
Rot. Bonds4

About 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 102644615) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID102644615
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc(Cn2nnc(C(=O)O)c2C(F)F)cc1C
InChIInChI=1S/C13H13F2N3O2/c1-7-3-4-9(5-8(7)2)6-18-11(12(14)15)10(13(19)20)16-17-18/h3-5,12H,6H2,1-2H3,(H,19,20)
InChIKeyRGOOVLONFHMODH-UHFFFAOYSA-N
XLogP2.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
ethyl 5-(difluoromethyl)-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxylate
CID 102644898
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid (CID 102644615) is 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid is Cc1ccc(Cn2nnc(C(=O)O)c2C(F)F)cc1C.
What is the InChIKey of 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is RGOOVLONFHMODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-7-3-4-9(5-8(7)2)6-18-11(12(14)15)10(13(19)20)16-17-18/h3-5,12H,6H2,1-2H3,(H,19,20).
What are the key properties of 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).