3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole

C20H17N3 — CID 149086143

IUPAC3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
SMILESC1=CCC(c2nnc(-c3ccccc3)n2-c2ccccc2)C=C1
InChIInChI=1S/C20H17N3/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1-12,14-15,17H,13H2
InChIKeyQRHCMMOFRLRFNY-UHFFFAOYSA-N
MW299.38 g/mol
LogP4.53
Rot. Bonds3

About 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole

3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole (PubChem CID 149086143) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
PubChem CID149086143
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
SMILESC1=CCC(c2nnc(-c3ccccc3)n2-c2ccccc2)C=C1
InChIInChI=1S/C20H17N3/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1-12,14-15,17H,13H2
InChIKeyQRHCMMOFRLRFNY-UHFFFAOYSA-N
XLogP4.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole (CID 149086143) is 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole is C1=CCC(c2nnc(-c3ccccc3)n2-c2ccccc2)C=C1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole?
The InChIKey is QRHCMMOFRLRFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1-12,14-15,17H,13H2.
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole?
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole has a molecular weight of 299.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 149086143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).