4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol

C9H9ClN4O — CID 168984472

IUPAC4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol
SMILESCn1cnc(Nc2cc(Cl)ccc2O)n1
InChIInChI=1S/C9H9ClN4O/c1-14-5-11-9(13-14)12-7-4-6(10)2-3-8(7)15/h2-5,15H,1H3,(H,12,13)
InChIKeyPNTSVBSVRWNCHF-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.92
Rot. Bonds2

About 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol

4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol (PubChem CID 168984472) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol
PubChem CID168984472
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol
SMILESCn1cnc(Nc2cc(Cl)ccc2O)n1
InChIInChI=1S/C9H9ClN4O/c1-14-5-11-9(13-14)12-7-4-6(10)2-3-8(7)15/h2-5,15H,1H3,(H,12,13)
InChIKeyPNTSVBSVRWNCHF-UHFFFAOYSA-N
XLogP1.92
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol?
The IUPAC name of 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol (CID 168984472) is 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol.
What is the SMILES notation for 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol?
The canonical SMILES for 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol is Cn1cnc(Nc2cc(Cl)ccc2O)n1.
What is the InChIKey of 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol?
The InChIKey is PNTSVBSVRWNCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-14-5-11-9(13-14)12-7-4-6(10)2-3-8(7)15/h2-5,15H,1H3,(H,12,13).
What are the key properties of 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol?
4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol has a molecular weight of 224.65 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol is sourced from PubChem (CID 168984472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).