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

C10H15F3N4O2 — CID 79266782

IUPAC2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)n1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-7(2)17-8(14-6-15-17)3-16(4-9(18)19)5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyJOQFZHFUNOIEPO-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.31
Rot. Bonds6

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

2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266782) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266782
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)n1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-7(2)17-8(14-6-15-17)3-16(4-9(18)19)5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyJOQFZHFUNOIEPO-UHFFFAOYSA-N
XLogP1.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266782) is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)n1ncnc1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JOQFZHFUNOIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-7(2)17-8(14-6-15-17)3-16(4-9(18)19)5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 280.25 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).