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

C8H11F3N4O2 — CID 79258033

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-14-6(12-5-13-14)2-15(3-7(16)17)4-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyHRWHDAYJNBUIOP-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.26
Rot. Bonds5

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

2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258033) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258033
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-14-6(12-5-13-14)2-15(3-7(16)17)4-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyHRWHDAYJNBUIOP-UHFFFAOYSA-N
XLogP0.26
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258033) is 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1ncnc1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HRWHDAYJNBUIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-14-6(12-5-13-14)2-15(3-7(16)17)4-8(9,10)11/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 252.20 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).