5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole

C17H17N3 — CID 62539638

IUPAC5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
SMILESCc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cc1C
InChIInChI=1S/C17H17N3/c1-12-8-9-14(10-13(12)2)11-16-18-17(20-19-16)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19,20)
InChIKeyDLQUZAYKKIAVFP-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.68
Rot. Bonds3

About 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole

5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole (PubChem CID 62539638) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
PubChem CID62539638
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
SMILESCc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cc1C
InChIInChI=1S/C17H17N3/c1-12-8-9-14(10-13(12)2)11-16-18-17(20-19-16)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19,20)
InChIKeyDLQUZAYKKIAVFP-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole (CID 62539638) is 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole is Cc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole?
The InChIKey is DLQUZAYKKIAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-12-8-9-14(10-13(12)2)11-16-18-17(20-19-16)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19,20).
What are the key properties of 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole?
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole has a molecular weight of 263.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 62539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).