2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid

C13H14ClFN4O2 — CID 138045714

IUPAC2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid
SMILESCN(Cc1cn(CC(=O)O)nn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN4O2/c1-18(7-10-11(14)3-2-4-12(10)15)5-9-6-19(17-16-9)8-13(20)21/h2-4,6H,5,7-8H2,1H3,(H,20,21)
InChIKeySSZRFKTUWINRJS-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.79
Rot. Bonds6

About 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 138045714) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid
PubChem CID138045714
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid
SMILESCN(Cc1cn(CC(=O)O)nn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN4O2/c1-18(7-10-11(14)3-2-4-12(10)15)5-9-6-19(17-16-9)8-13(20)21/h2-4,6H,5,7-8H2,1H3,(H,20,21)
InChIKeySSZRFKTUWINRJS-UHFFFAOYSA-N
XLogP1.79
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid (CID 138045714) is 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid is CN(Cc1cn(CC(=O)O)nn1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is SSZRFKTUWINRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-18(7-10-11(14)3-2-4-12(10)15)5-9-6-19(17-16-9)8-13(20)21/h2-4,6H,5,7-8H2,1H3,(H,20,21).
What are the key properties of 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 312.73 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 138045714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).