4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol

C15H13N3O — CID 23585512

IUPAC4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
SMILESOc1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C15H13N3O/c19-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-18-11-16-10-17-18/h1-8,10-11,19H,9H2
InChIKeyJXQUABHBORWNHD-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.70
Rot. Bonds3

About 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol

4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol (PubChem CID 23585512) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
PubChem CID23585512
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
SMILESOc1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C15H13N3O/c19-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-18-11-16-10-17-18/h1-8,10-11,19H,9H2
InChIKeyJXQUABHBORWNHD-UHFFFAOYSA-N
XLogP2.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
The IUPAC name of 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol (CID 23585512) is 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol is Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
The InChIKey is JXQUABHBORWNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-18-11-16-10-17-18/h1-8,10-11,19H,9H2.
What are the key properties of 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol?
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol has a molecular weight of 251.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol is sourced from PubChem (CID 23585512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).