2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine

C17H21N3 — CID 129306657

IUPAC2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine
SMILESCC1CC=CCC1C1C=NC(C2=CC=CCC2)=NC=N1
InChIInChI=1S/C17H21N3/c1-13-7-5-6-10-15(13)16-11-18-17(20-12-19-16)14-8-3-2-4-9-14/h2-3,5-6,8,11-13,15-16H,4,7,9-10H2,1H3
InChIKeyKXZBKUMHUOSTEG-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.74
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine

2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine (PubChem CID 129306657) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine
PubChem CID129306657
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine
SMILESCC1CC=CCC1C1C=NC(C2=CC=CCC2)=NC=N1
InChIInChI=1S/C17H21N3/c1-13-7-5-6-10-15(13)16-11-18-17(20-12-19-16)14-8-3-2-4-9-14/h2-3,5-6,8,11-13,15-16H,4,7,9-10H2,1H3
InChIKeyKXZBKUMHUOSTEG-UHFFFAOYSA-N
XLogP3.74
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine (CID 129306657) is 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine is CC1CC=CCC1C1C=NC(C2=CC=CCC2)=NC=N1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine?
The InChIKey is KXZBKUMHUOSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-13-7-5-6-10-15(13)16-11-18-17(20-12-19-16)14-8-3-2-4-9-14/h2-3,5-6,8,11-13,15-16H,4,7,9-10H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine?
2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine has a molecular weight of 267.38 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-6-(6-methylcyclohex-3-en-1-yl)-6H-1,3,5-triazepine is sourced from PubChem (CID 129306657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).