5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine

C12H18N4 — CID 67679893

IUPAC5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nc(C2=CC=CCC2)nn1CC
InChIInChI=1S/C12H18N4/c1-3-13-12-14-11(15-16(12)4-2)10-8-6-5-7-9-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,13,14,15)
InChIKeyXEGBNIMPKJHLGA-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.46
Rot. Bonds4

About 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine

5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine (PubChem CID 67679893) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine
PubChem CID67679893
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nc(C2=CC=CCC2)nn1CC
InChIInChI=1S/C12H18N4/c1-3-13-12-14-11(15-16(12)4-2)10-8-6-5-7-9-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,13,14,15)
InChIKeyXEGBNIMPKJHLGA-UHFFFAOYSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine (CID 67679893) is 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine is CCNc1nc(C2=CC=CCC2)nn1CC.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine?
The InChIKey is XEGBNIMPKJHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-3-13-12-14-11(15-16(12)4-2)10-8-6-5-7-9-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,13,14,15).
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine?
5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine has a molecular weight of 218.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67679893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).