2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid

C12H11ClN4O4 — CID 115457487

IUPAC2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(O)c(Cl)c2)nn1
InChIInChI=1S/C12H11ClN4O4/c13-9-3-7(1-2-10(9)18)12(21)14-4-8-5-17(16-15-8)6-11(19)20/h1-3,5,18H,4,6H2,(H,14,21)(H,19,20)
InChIKeyZQTLAIGRRDYJPI-UHFFFAOYSA-N
MW310.70 g/mol
LogP0.65
Rot. Bonds5

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

2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457487) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457487
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(O)c(Cl)c2)nn1
InChIInChI=1S/C12H11ClN4O4/c13-9-3-7(1-2-10(9)18)12(21)14-4-8-5-17(16-15-8)6-11(19)20/h1-3,5,18H,4,6H2,(H,14,21)(H,19,20)
InChIKeyZQTLAIGRRDYJPI-UHFFFAOYSA-N
XLogP0.65
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 115457487) is 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc(O)c(Cl)c2)nn1.
What is the InChIKey of 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ZQTLAIGRRDYJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c13-9-3-7(1-2-10(9)18)12(21)14-4-8-5-17(16-15-8)6-11(19)20/h1-3,5,18H,4,6H2,(H,14,21)(H,19,20).
What are the key properties of 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 310.70 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).