2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid

C10H13F3N4O3 — CID 66290218

IUPAC2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C10H13F3N4O3/c1-6(2)17(5-10(11,12)13)9(20)7-3-16(15-14-7)4-8(18)19/h3,6H,4-5H2,1-2H3,(H,18,19)
InChIKeyDNSNUTZUNDBNGV-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.78
Rot. Bonds5

About 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290218) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66290218
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C10H13F3N4O3/c1-6(2)17(5-10(11,12)13)9(20)7-3-16(15-14-7)4-8(18)19/h3,6H,4-5H2,1-2H3,(H,18,19)
InChIKeyDNSNUTZUNDBNGV-UHFFFAOYSA-N
XLogP0.78
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]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-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid (CID 66290218) is 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid is CC(C)N(CC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is DNSNUTZUNDBNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-6(2)17(5-10(11,12)13)9(20)7-3-16(15-14-7)4-8(18)19/h3,6H,4-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 294.23 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).