2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol

C21H17N3O — CID 10958392

IUPAC2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1O
InChIInChI=1S/C21H17N3O/c1-15-22-23-21(24(15)19-9-5-6-10-20(19)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14,25H,1H3
InChIKeyNLIFUYBSDQHKCX-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.62
Rot. Bonds3

About 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol

2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol (PubChem CID 10958392) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol.

Molecular Properties

Compound Name2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol
PubChem CID10958392
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1O
InChIInChI=1S/C21H17N3O/c1-15-22-23-21(24(15)19-9-5-6-10-20(19)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14,25H,1H3
InChIKeyNLIFUYBSDQHKCX-UHFFFAOYSA-N
XLogP4.62
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol?
The IUPAC name of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol (CID 10958392) is 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol.
What is the SMILES notation for 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol?
The canonical SMILES for 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1O.
What is the InChIKey of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol?
The InChIKey is NLIFUYBSDQHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-15-22-23-21(24(15)19-9-5-6-10-20(19)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14,25H,1H3.
What are the key properties of 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol?
2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol has a molecular weight of 327.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenol is sourced from PubChem (CID 10958392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).