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

C24H21N3 — CID 123229369

IUPAC3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole
SMILESC1=CCCC(c2nnc(C3=CCCC=C3)n2-c2cccc3ccccc23)=C1
InChIInChI=1S/C24H21N3/c1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22/h1,3,5,7-11,13-17H,2,4,6,12H2
InChIKeyLIPDPHJKXYDACV-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.89
Rot. Bonds3

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

3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole (PubChem CID 123229369) has the molecular formula C24H21N3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole
PubChem CID123229369
Molecular FormulaC24H21N3
Molecular Weight351.45 g/mol
Exact Mass351.17
IUPAC Name3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole
SMILESC1=CCCC(c2nnc(C3=CCCC=C3)n2-c2cccc3ccccc23)=C1
InChIInChI=1S/C24H21N3/c1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22/h1,3,5,7-11,13-17H,2,4,6,12H2
InChIKeyLIPDPHJKXYDACV-UHFFFAOYSA-N
XLogP5.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole (CID 123229369) is 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole is C1=CCCC(c2nnc(C3=CCCC=C3)n2-c2cccc3ccccc23)=C1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole?
The InChIKey is LIPDPHJKXYDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3/c1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22/h1,3,5,7-11,13-17H,2,4,6,12H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole?
3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole has a molecular weight of 351.45 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-yl-4-naphthalen-1-yl-1,2,4-triazole is sourced from PubChem (CID 123229369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).