3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole

C20H35N3 — CID 67671750

IUPAC3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole
SMILESCCCCCCCC=CC1CCC(C)(C)CC1c1ncn(C)n1
InChIInChI=1S/C20H35N3/c1-5-6-7-8-9-10-11-12-17-13-14-20(2,3)15-18(17)19-21-16-23(4)22-19/h11-12,16-18H,5-10,13-15H2,1-4H3
InChIKeyXYFLWIAEKNWBHT-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.64
Rot. Bonds8

About 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole

3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole (PubChem CID 67671750) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole
PubChem CID67671750
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole
SMILESCCCCCCCC=CC1CCC(C)(C)CC1c1ncn(C)n1
InChIInChI=1S/C20H35N3/c1-5-6-7-8-9-10-11-12-17-13-14-20(2,3)15-18(17)19-21-16-23(4)22-19/h11-12,16-18H,5-10,13-15H2,1-4H3
InChIKeyXYFLWIAEKNWBHT-UHFFFAOYSA-N
XLogP5.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole (CID 67671750) is 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole is CCCCCCCC=CC1CCC(C)(C)CC1c1ncn(C)n1.
What is the InChIKey of 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole?
The InChIKey is XYFLWIAEKNWBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3/c1-5-6-7-8-9-10-11-12-17-13-14-20(2,3)15-18(17)19-21-16-23(4)22-19/h11-12,16-18H,5-10,13-15H2,1-4H3.
What are the key properties of 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole?
3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole has a molecular weight of 317.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2-non-1-enylcyclohexyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 67671750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).