3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane

C24H33N3 — CID 145096757

IUPAC3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane
SMILESCC.CC1C=CC=C(c2nnc(C3=CC=CC(C)(C)C=C3)n2C(C)C)C=C1
InChIInChI=1S/C22H27N3.C2H6/c1-16(2)25-20(18-9-6-8-17(3)11-12-18)23-24-21(25)19-10-7-14-22(4,5)15-13-19;1-2/h6-17H,1-5H3;1-2H3
InChIKeyBNEGEJUHOUESGV-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.57
Rot. Bonds3

About 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane

3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane (PubChem CID 145096757) has the molecular formula C24H33N3 and a molecular weight of 363.55 g/mol. Its IUPAC name is 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane
PubChem CID145096757
Molecular FormulaC24H33N3
Molecular Weight363.55 g/mol
Exact Mass363.27
IUPAC Name3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane
SMILESCC.CC1C=CC=C(c2nnc(C3=CC=CC(C)(C)C=C3)n2C(C)C)C=C1
InChIInChI=1S/C22H27N3.C2H6/c1-16(2)25-20(18-9-6-8-17(3)11-12-18)23-24-21(25)19-10-7-14-22(4,5)15-13-19;1-2/h6-17H,1-5H3;1-2H3
InChIKeyBNEGEJUHOUESGV-UHFFFAOYSA-N
XLogP6.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane with MolForge

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Related Compounds

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
5-Cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
CID 141302367
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333571
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazole
CID 144409266
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane
CID 166073404
3-Tert-butyl-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 170174929
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333572
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazole
CID 144409267
3-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole
CID 145096758
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 166073405

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane?
The IUPAC name of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane (CID 145096757) is 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane.
What is the SMILES notation for 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane?
The canonical SMILES for 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane is CC.CC1C=CC=C(c2nnc(C3=CC=CC(C)(C)C=C3)n2C(C)C)C=C1.
What is the InChIKey of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane?
The InChIKey is BNEGEJUHOUESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3.C2H6/c1-16(2)25-20(18-9-6-8-17(3)11-12-18)23-24-21(25)19-10-7-14-22(4,5)15-13-19;1-2/h6-17H,1-5H3;1-2H3.
What are the key properties of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane?
3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane has a molecular weight of 363.55 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-propan-2-yl-1,2,4-triazole;ethane is sourced from PubChem (CID 145096757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).