5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid

C12H12F2N4O2 — CID 103121713

IUPAC5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1
InChIInChI=1S/C12H12F2N4O2/c13-12(14,8-4-2-1-3-5-8)7-18-9(6-15)10(11(19)20)16-17-18/h1-5H,6-7,15H2,(H,19,20)
InChIKeyDNWUFGJTRBINBK-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.23
Rot. Bonds5

About 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 103121713) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
PubChem CID103121713
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1
InChIInChI=1S/C12H12F2N4O2/c13-12(14,8-4-2-1-3-5-8)7-18-9(6-15)10(11(19)20)16-17-18/h1-5H,6-7,15H2,(H,19,20)
InChIKeyDNWUFGJTRBINBK-UHFFFAOYSA-N
XLogP1.23
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)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

5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103118988
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327
5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611
5-(aminomethyl)-1-(2-hydroxy-2-phenylethyl)triazole-4-carboxylic acid
CID 103121558
5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid
CID 103121960
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
5-(aminomethyl)-1-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103121730
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
CID 103121493
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid (CID 103121713) is 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1.
What is the InChIKey of 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is DNWUFGJTRBINBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c13-12(14,8-4-2-1-3-5-8)7-18-9(6-15)10(11(19)20)16-17-18/h1-5H,6-7,15H2,(H,19,20).
What are the key properties of 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).