1-(4-methylidenecyclohexyl)-1,2,4-triazole

C9H13N3 — CID 89411486

IUPAC1-(4-methylidenecyclohexyl)-1,2,4-triazole
SMILESC=C1CCC(n2cncn2)CC1
InChIInChI=1S/C9H13N3/c1-8-2-4-9(5-3-8)12-7-10-6-11-12/h6-7,9H,1-5H2
InChIKeyWFAHYUGIBIIQTO-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.95
Rot. Bonds1

About 1-(4-methylidenecyclohexyl)-1,2,4-triazole

1-(4-methylidenecyclohexyl)-1,2,4-triazole (PubChem CID 89411486) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(4-methylidenecyclohexyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methylidenecyclohexyl)-1,2,4-triazole
PubChem CID89411486
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-(4-methylidenecyclohexyl)-1,2,4-triazole
SMILESC=C1CCC(n2cncn2)CC1
InChIInChI=1S/C9H13N3/c1-8-2-4-9(5-3-8)12-7-10-6-11-12/h6-7,9H,1-5H2
InChIKeyWFAHYUGIBIIQTO-UHFFFAOYSA-N
XLogP1.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylidenecyclohexyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methylidenecyclohexyl)-1,2,4-triazole (CID 89411486) is 1-(4-methylidenecyclohexyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methylidenecyclohexyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methylidenecyclohexyl)-1,2,4-triazole is C=C1CCC(n2cncn2)CC1.
What is the InChIKey of 1-(4-methylidenecyclohexyl)-1,2,4-triazole?
The InChIKey is WFAHYUGIBIIQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-8-2-4-9(5-3-8)12-7-10-6-11-12/h6-7,9H,1-5H2.
What are the key properties of 1-(4-methylidenecyclohexyl)-1,2,4-triazole?
1-(4-methylidenecyclohexyl)-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylidenecyclohexyl)-1,2,4-triazole is sourced from PubChem (CID 89411486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).