2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3N5O3 — CID 79266059

IUPAC2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C9H12F3N5O3/c10-9(11,12)4-17(3-7(18)19)8(20)13-2-1-6-14-5-15-16-6/h5H,1-4H2,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyJENPGRDNRQYPRA-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.01
Rot. Bonds6

About 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266059) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266059
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C9H12F3N5O3/c10-9(11,12)4-17(3-7(18)19)8(20)13-2-1-6-14-5-15-16-6/h5H,1-4H2,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyJENPGRDNRQYPRA-UHFFFAOYSA-N
XLogP0.01
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266059) is 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCCc1ncn[nH]1.
What is the InChIKey of 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JENPGRDNRQYPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c10-9(11,12)4-17(3-7(18)19)8(20)13-2-1-6-14-5-15-16-6/h5H,1-4H2,(H,13,20)(H,18,19)(H,14,15,16).
What are the key properties of 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.22 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).