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

C10H15F3N4O2 — CID 79257944

IUPAC2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-2-3-17-8(14-7-15-17)4-16(5-9(18)19)6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19)
InChIKeyKQMSNTOBQMTWLT-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.14
Rot. Bonds7

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

2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257944) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257944
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-2-3-17-8(14-7-15-17)4-16(5-9(18)19)6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19)
InChIKeyKQMSNTOBQMTWLT-UHFFFAOYSA-N
XLogP1.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257944) is 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCCn1ncnc1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KQMSNTOBQMTWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-2-3-17-8(14-7-15-17)4-16(5-9(18)19)6-10(11,12)13/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-propyl-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 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).