3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole

C24H35N3 — CID 143046817

IUPAC3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
SMILESC/C=C(\CC)C(CC)(CC)c1nnc(C2(C3=CC=CCC=C3)CCC2)n1C
InChIInChI=1S/C24H35N3/c1-6-19(7-2)23(8-3,9-4)21-25-26-22(27(21)5)24(17-14-18-24)20-15-12-10-11-13-16-20/h6,10,12-13,15-16H,7-9,11,14,17-18H2,1-5H3/b19-6+
InChIKeyDJRBJMMRPDNGDD-KPSZGOFPSA-N
MW365.57 g/mol
LogP6.09
Rot. Bonds7

About 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole

3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole (PubChem CID 143046817) has the molecular formula C24H35N3 and a molecular weight of 365.57 g/mol. Its IUPAC name is 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
PubChem CID143046817
Molecular FormulaC24H35N3
Molecular Weight365.57 g/mol
Exact Mass365.28
IUPAC Name3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
SMILESC/C=C(\CC)C(CC)(CC)c1nnc(C2(C3=CC=CCC=C3)CCC2)n1C
InChIInChI=1S/C24H35N3/c1-6-19(7-2)23(8-3,9-4)21-25-26-22(27(21)5)24(17-14-18-24)20-15-12-10-11-13-16-20/h6,10,12-13,15-16H,7-9,11,14,17-18H2,1-5H3/b19-6+
InChIKeyDJRBJMMRPDNGDD-KPSZGOFPSA-N
XLogP6.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840593
3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
CID 142840500
(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840604
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
3-(2-Chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium
CID 163947383
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
CID 166079781
CID 178023089
CID 178023089
3-(3-Methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840605
3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046720

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole (CID 143046817) is 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole is C/C=C(\CC)C(CC)(CC)c1nnc(C2(C3=CC=CCC=C3)CCC2)n1C.
What is the InChIKey of 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole?
The InChIKey is DJRBJMMRPDNGDD-KPSZGOFPSA-N. The full InChI is InChI=1S/C24H35N3/c1-6-19(7-2)23(8-3,9-4)21-25-26-22(27(21)5)24(17-14-18-24)20-15-12-10-11-13-16-20/h6,10,12-13,15-16H,7-9,11,14,17-18H2,1-5H3/b19-6+.
What are the key properties of 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole?
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole has a molecular weight of 365.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 143046817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).