5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole

C20H35N3 — CID 67805125

IUPAC5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole
SMILESCCCCCCCC=CC1CCC(C)(C)CC1Cc1ncn[nH]1
InChIInChI=1S/C20H35N3/c1-4-5-6-7-8-9-10-11-17-12-13-20(2,3)15-18(17)14-19-21-16-22-23-19/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,21,22,23)
InChIKeyJKYMONQKYZVKCS-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.71
Rot. Bonds9

About 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole

5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole (PubChem CID 67805125) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole
PubChem CID67805125
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole
SMILESCCCCCCCC=CC1CCC(C)(C)CC1Cc1ncn[nH]1
InChIInChI=1S/C20H35N3/c1-4-5-6-7-8-9-10-11-17-12-13-20(2,3)15-18(17)14-19-21-16-22-23-19/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,21,22,23)
InChIKeyJKYMONQKYZVKCS-UHFFFAOYSA-N
XLogP5.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole (CID 67805125) is 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole is CCCCCCCC=CC1CCC(C)(C)CC1Cc1ncn[nH]1.
What is the InChIKey of 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole?
The InChIKey is JKYMONQKYZVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3/c1-4-5-6-7-8-9-10-11-17-12-13-20(2,3)15-18(17)14-19-21-16-22-23-19/h10-11,16-18H,4-9,12-15H2,1-3H3,(H,21,22,23).
What are the key properties of 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole?
5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole has a molecular weight of 317.52 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 67805125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).