4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol

C15H13N3O — CID 918324

IUPAC4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C15H13N3O/c19-13-8-6-12(7-9-13)15-16-14(17-18-15)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,16,17,18)
InChIKeyPKBJIEMQZGTWHB-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.77
Rot. Bonds3

About 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol

4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 918324) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID918324
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C15H13N3O/c19-13-8-6-12(7-9-13)15-16-14(17-18-15)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,16,17,18)
InChIKeyPKBJIEMQZGTWHB-UHFFFAOYSA-N
XLogP2.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]phenol
CID 110187289
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
4-[5-(naphthalen-2-yloxymethyl)-1H-1,2,4-triazol-3-yl]phenol
CID 918325
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600441
[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
CID 82568645
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
bis(benzene-1,4-diol);benzylbenzene
CID 159915102
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol (CID 918324) is 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol is Oc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is PKBJIEMQZGTWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-13-8-6-12(7-9-13)15-16-14(17-18-15)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,16,17,18).
What are the key properties of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol?
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 251.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 918324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).