4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol

C21H17N3O2 — CID 137083019

IUPAC4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cn(Cc3ccc(-c4ccccc4)cc3)nn2)cc1O
InChIInChI=1S/C21H17N3O2/c25-20-11-10-18(12-21(20)26)19-14-24(23-22-19)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-12,14,25-26H,13H2
InChIKeyCIKAZNHPMQJPCD-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.07
Rot. Bonds4

About 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol

4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol (PubChem CID 137083019) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
PubChem CID137083019
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cn(Cc3ccc(-c4ccccc4)cc3)nn2)cc1O
InChIInChI=1S/C21H17N3O2/c25-20-11-10-18(12-21(20)26)19-14-24(23-22-19)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-12,14,25-26H,13H2
InChIKeyCIKAZNHPMQJPCD-UHFFFAOYSA-N
XLogP4.07
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol (CID 137083019) is 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2cn(Cc3ccc(-c4ccccc4)cc3)nn2)cc1O.
What is the InChIKey of 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The InChIKey is CIKAZNHPMQJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-20-11-10-18(12-21(20)26)19-14-24(23-22-19)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-12,14,25-26H,13H2.
What are the key properties of 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol has a molecular weight of 343.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 137083019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).