1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile

C11H14N4 — CID 128563745

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCC2=CCCCC2)n1
InChIInChI=1S/C11H14N4/c12-8-11-13-9-15(14-11)7-6-10-4-2-1-3-5-10/h4,9H,1-3,5-7H2
InChIKeyRFYHIORJIMSKTH-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.04
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 128563745) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID128563745
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCC2=CCCCC2)n1
InChIInChI=1S/C11H14N4/c12-8-11-13-9-15(14-11)7-6-10-4-2-1-3-5-10/h4,9H,1-3,5-7H2
InChIKeyRFYHIORJIMSKTH-UHFFFAOYSA-N
XLogP2.04
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile (CID 128563745) is 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCC2=CCCCC2)n1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is RFYHIORJIMSKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c12-8-11-13-9-15(14-11)7-6-10-4-2-1-3-5-10/h4,9H,1-3,5-7H2.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 128563745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).