3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole

C33H33N3 — CID 155130112

IUPAC3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
SMILESCC(C)(C)CC1=CCC=C(c2nnc(C3=CC=C(c4ccccc4)CC=C3)n2-c2ccccc2)C=C1
InChIInChI=1S/C33H33N3/c1-33(2,3)24-25-12-10-16-28(21-20-25)31-34-35-32(36(31)30-18-8-5-9-19-30)29-17-11-15-27(22-23-29)26-13-6-4-7-14-26/h4-9,11-14,16-23H,10,15,24H2,1-3H3
InChIKeyZCFAXWCNVXAXHS-UHFFFAOYSA-N
MW471.65 g/mol
LogP8.40
Rot. Bonds5

About 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole

3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole (PubChem CID 155130112) has the molecular formula C33H33N3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
PubChem CID155130112
Molecular FormulaC33H33N3
Molecular Weight471.65 g/mol
Exact Mass471.27
IUPAC Name3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
SMILESCC(C)(C)CC1=CCC=C(c2nnc(C3=CC=C(c4ccccc4)CC=C3)n2-c2ccccc2)C=C1
InChIInChI=1S/C33H33N3/c1-33(2,3)24-25-12-10-16-28(21-20-25)31-34-35-32(36(31)30-18-8-5-9-19-30)29-17-11-15-27(22-23-29)26-13-6-4-7-14-26/h4-9,11-14,16-23H,10,15,24H2,1-3H3
InChIKeyZCFAXWCNVXAXHS-UHFFFAOYSA-N
XLogP8.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole (CID 155130112) is 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole is CC(C)(C)CC1=CCC=C(c2nnc(C3=CC=C(c4ccccc4)CC=C3)n2-c2ccccc2)C=C1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
The InChIKey is ZCFAXWCNVXAXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3/c1-33(2,3)24-25-12-10-16-28(21-20-25)31-34-35-32(36(31)30-18-8-5-9-19-30)29-17-11-15-27(22-23-29)26-13-6-4-7-14-26/h4-9,11-14,16-23H,10,15,24H2,1-3H3.
What are the key properties of 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole has a molecular weight of 471.65 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)cyclohepta-1,4,6-trien-1-yl]-4-phenyl-5-(4-phenylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 155130112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).