5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol

C15H12ClFN4O2 — CID 130429235

IUPAC5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C15H12ClFN4O2/c16-12-2-1-3-13(17)11(12)7-18-15-19-14(20-21-15)8-4-9(22)6-10(23)5-8/h1-6,22-23H,7H2,(H2,18,19,20,21)
InChIKeyXVWHERCSCHBMHC-UHFFFAOYSA-N
MW334.74 g/mol
LogP3.29
Rot. Bonds4

About 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol

5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol (PubChem CID 130429235) has the molecular formula C15H12ClFN4O2 and a molecular weight of 334.74 g/mol. Its IUPAC name is 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol
PubChem CID130429235
Molecular FormulaC15H12ClFN4O2
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC Name5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C15H12ClFN4O2/c16-12-2-1-3-13(17)11(12)7-18-15-19-14(20-21-15)8-4-9(22)6-10(23)5-8/h1-6,22-23H,7H2,(H2,18,19,20,21)
InChIKeyXVWHERCSCHBMHC-UHFFFAOYSA-N
XLogP3.29
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol 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 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol (CID 130429235) is 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol?
The InChIKey is XVWHERCSCHBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2/c16-12-2-1-3-13(17)11(12)7-18-15-19-14(20-21-15)8-4-9(22)6-10(23)5-8/h1-6,22-23H,7H2,(H2,18,19,20,21).
What are the key properties of 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol?
5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol has a molecular weight of 334.74 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 130429235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).