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

C9H12F3N5O3 — CID 106283344

IUPAC2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H12F3N5O3/c1-5(7-13-4-14-16-7)15-8(20)17(2-6(18)19)3-9(10,11)12/h4-5H,2-3H2,1H3,(H,15,20)(H,18,19)(H,13,14,16)
InChIKeyVIYQPZRDHZULEF-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.52
Rot. Bonds5

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

2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 106283344) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID106283344
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C9H12F3N5O3/c1-5(7-13-4-14-16-7)15-8(20)17(2-6(18)19)3-9(10,11)12/h4-5H,2-3H2,1H3,(H,15,20)(H,18,19)(H,13,14,16)
InChIKeyVIYQPZRDHZULEF-UHFFFAOYSA-N
XLogP0.52
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 106283344) is 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VIYQPZRDHZULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-5(7-13-4-14-16-7)15-8(20)17(2-6(18)19)3-9(10,11)12/h4-5H,2-3H2,1H3,(H,15,20)(H,18,19)(H,13,14,16).
What are the key properties of 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(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 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 106283344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).