1-benzyl-3,5-diphenyl-1,2,4-triazole

C21H17N3 — CID 856237

IUPAC1-benzyl-3,5-diphenyl-1,2,4-triazole
SMILESc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3/c1-4-10-17(11-5-1)16-24-21(19-14-8-3-9-15-19)22-20(23-24)18-12-6-2-7-13-18/h1-15H,16H2
InChIKeyMWBNUFKUFGQVQQ-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.66
Rot. Bonds4

About 1-benzyl-3,5-diphenyl-1,2,4-triazole

1-benzyl-3,5-diphenyl-1,2,4-triazole (PubChem CID 856237) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-benzyl-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-3,5-diphenyl-1,2,4-triazole
PubChem CID856237
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name1-benzyl-3,5-diphenyl-1,2,4-triazole
SMILESc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3/c1-4-10-17(11-5-1)16-24-21(19-14-8-3-9-15-19)22-20(23-24)18-12-6-2-7-13-18/h1-15H,16H2
InChIKeyMWBNUFKUFGQVQQ-UHFFFAOYSA-N
XLogP4.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
1H-Tetrazole, 1-ethyl-5-phenyl-
CID 100270
1-Benzyl-5-phenyl-1H-tetraazole
CID 307907
5-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 9931685
3-(1-Adamantyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 10193044
4-Benzyl-5-phenyl-1,2,4-triazol-3-amine
CID 15563296
4-Methyl-3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11682215
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
2-(4-methylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
CID 1040002
3-Phenyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
CID 1478281
5-[4''-(2,5-Dibutyl-2H-[1,2,4]triazol-3-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9823146

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 1-benzyl-3,5-diphenyl-1,2,4-triazole (CID 856237) is 1-benzyl-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 1-benzyl-3,5-diphenyl-1,2,4-triazole is c1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3,5-diphenyl-1,2,4-triazole?
The InChIKey is MWBNUFKUFGQVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c1-4-10-17(11-5-1)16-24-21(19-14-8-3-9-15-19)22-20(23-24)18-12-6-2-7-13-18/h1-15H,16H2.
What are the key properties of 1-benzyl-3,5-diphenyl-1,2,4-triazole?
1-benzyl-3,5-diphenyl-1,2,4-triazole has a molecular weight of 311.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 856237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).