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

C20H23N3 — CID 25068389

IUPAC3-hexyl-1,5-diphenyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H23N3/c1-2-3-4-11-16-19-21-20(17-12-7-5-8-13-17)23(22-19)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyJMEPTVIORPXKPA-UHFFFAOYSA-N
MW305.43 g/mol
LogP5.06
Rot. Bonds7

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

3-hexyl-1,5-diphenyl-1,2,4-triazole (PubChem CID 25068389) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-hexyl-1,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-hexyl-1,5-diphenyl-1,2,4-triazole
PubChem CID25068389
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name3-hexyl-1,5-diphenyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H23N3/c1-2-3-4-11-16-19-21-20(17-12-7-5-8-13-17)23(22-19)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyJMEPTVIORPXKPA-UHFFFAOYSA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1H-1,2,4-triazole
CID 10136173
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
1H-Tetrazole, 1,5-diphenyl-
CID 139033
1H-1,2,4-Triazole, 5-methyl-1-(4-nitrophenyl)-3-phenyl-
CID 821736
3,5-Bis(3-aminophenyl)-4H-1,2,4-triazol-4-amine
CID 5302316
diphenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 735580
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
4-[1-(4-aminophenyl)-1H-tetraazol-5-yl]phenylamine
CID 852671
1-(4-Methylphenyl)-5-(3-methylphenyl)-1,2,3,4-tetraazole
CID 855892
1-(4-methylphenyl)-5-phenyl-1H-tetrazole
CID 3638362
1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-hexyl-1,5-diphenyl-1,2,4-triazole (CID 25068389) is 3-hexyl-1,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-hexyl-1,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-hexyl-1,5-diphenyl-1,2,4-triazole is CCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-hexyl-1,5-diphenyl-1,2,4-triazole?
The InChIKey is JMEPTVIORPXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-2-3-4-11-16-19-21-20(17-12-7-5-8-13-17)23(22-19)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3.
What are the key properties of 3-hexyl-1,5-diphenyl-1,2,4-triazole?
3-hexyl-1,5-diphenyl-1,2,4-triazole has a molecular weight of 305.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 25068389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).