2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H14F3N5O3 — CID 79264435

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nncn1C
InChIInChI=1S/C10H14F3N5O3/c1-6(8-16-14-5-17(8)2)15-9(21)18(3-7(19)20)4-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyLICLPAAIJGQRLC-UHFFFAOYSA-N
MW309.25 g/mol
LogP0.53
Rot. Bonds5

About 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264435) has the molecular formula C10H14F3N5O3 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264435
Molecular FormulaC10H14F3N5O3
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nncn1C
InChIInChI=1S/C10H14F3N5O3/c1-6(8-16-14-5-17(8)2)15-9(21)18(3-7(19)20)4-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyLICLPAAIJGQRLC-UHFFFAOYSA-N
XLogP0.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264435) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nncn1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LICLPAAIJGQRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3/c1-6(8-16-14-5-17(8)2)15-9(21)18(3-7(19)20)4-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).