2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid

C5H4F3N3O2 — CID 66849176

IUPAC2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2/c1-11-9-2(4(12)13)3(10-11)5(6,7)8/h1H3,(H,12,13)
InChIKeyJBCVZJOTIVKNSZ-UHFFFAOYSA-N
MW195.10 g/mol
LogP0.53
Rot. Bonds1

About 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid

2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 66849176) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID66849176
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2/c1-11-9-2(4(12)13)3(10-11)5(6,7)8/h1H3,(H,12,13)
InChIKeyJBCVZJOTIVKNSZ-UHFFFAOYSA-N
XLogP0.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 66849176) is 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid is Cn1nc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is JBCVZJOTIVKNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c1-11-9-2(4(12)13)3(10-11)5(6,7)8/h1H3,(H,12,13).
What are the key properties of 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 195.10 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 66849176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).