1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid

C8H11F2N3O2 — CID 62054405

IUPAC1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C8H11F2N3O2/c1-2-3-5-7(8(14)15)11-12-13(5)4-6(9)10/h6H,2-4H2,1H3,(H,14,15)
InChIKeyWCJZYQHDEKXTJJ-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.19
Rot. Bonds5

About 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid

1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 62054405) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
PubChem CID62054405
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C8H11F2N3O2/c1-2-3-5-7(8(14)15)11-12-13(5)4-6(9)10/h6H,2-4H2,1H3,(H,14,15)
InChIKeyWCJZYQHDEKXTJJ-UHFFFAOYSA-N
XLogP1.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-difluoroethyl)-5-propyltriazole-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

5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 63899667
1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
CID 63987610
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-(2,2-difluoroethyl)-5-propyltriazol-4-amine
CID 79542477
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-5-propyltriazole-4-carboxylic acid
CID 106992945
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid (CID 62054405) is 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is WCJZYQHDEKXTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-2-3-5-7(8(14)15)11-12-13(5)4-6(9)10/h6H,2-4H2,1H3,(H,14,15).
What are the key properties of 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 219.19 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).