2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid

C12H14N4O2 — CID 107044839

IUPAC2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid
SMILESCn1cc(CN(CC(=O)O)c2ccccc2)nn1
InChIInChI=1S/C12H14N4O2/c1-15-7-10(13-14-15)8-16(9-12(17)18)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyPYFJKBVOSLGJRW-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.91
Rot. Bonds5

About 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid

2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid (PubChem CID 107044839) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid
PubChem CID107044839
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid
SMILESCn1cc(CN(CC(=O)O)c2ccccc2)nn1
InChIInChI=1S/C12H14N4O2/c1-15-7-10(13-14-15)8-16(9-12(17)18)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyPYFJKBVOSLGJRW-UHFFFAOYSA-N
XLogP0.91
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid (CID 107044839) is 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid is Cn1cc(CN(CC(=O)O)c2ccccc2)nn1.
What is the InChIKey of 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid?
The InChIKey is PYFJKBVOSLGJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15-7-10(13-14-15)8-16(9-12(17)18)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid?
2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1-methyltriazol-4-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 107044839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).