5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid

C9H10F2N6O2 — CID 102644812

IUPAC5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)n1C
InChIInChI=1S/C9H10F2N6O2/c1-4-12-13-5(16(4)2)3-17-7(8(10)11)6(9(18)19)14-15-17/h8H,3H2,1-2H3,(H,18,19)
InChIKeyUJVZAVHUIIQDMG-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.40
Rot. Bonds4

About 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102644812) has the molecular formula C9H10F2N6O2 and a molecular weight of 272.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID102644812
Molecular FormulaC9H10F2N6O2
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)n1C
InChIInChI=1S/C9H10F2N6O2/c1-4-12-13-5(16(4)2)3-17-7(8(10)11)6(9(18)19)14-15-17/h8H,3H2,1-2H3,(H,18,19)
InChIKeyUJVZAVHUIIQDMG-UHFFFAOYSA-N
XLogP0.40
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644567

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid (CID 102644812) is 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid is Cc1nnc(Cn2nnc(C(=O)O)c2C(F)F)n1C.
What is the InChIKey of 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is UJVZAVHUIIQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O2/c1-4-12-13-5(16(4)2)3-17-7(8(10)11)6(9(18)19)14-15-17/h8H,3H2,1-2H3,(H,18,19).
What are the key properties of 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).