5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole

C16H15N3 — CID 2147143

IUPAC5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)16-17-15(18-19-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,19)
InChIKeyZNIHCGUDSNYVKB-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.37
Rot. Bonds3

About 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole

5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 2147143) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID2147143
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)16-17-15(18-19-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,19)
InChIKeyZNIHCGUDSNYVKB-UHFFFAOYSA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole (CID 2147143) is 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole is Cc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is ZNIHCGUDSNYVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)16-17-15(18-19-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,19).
What are the key properties of 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 249.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 2147143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).