3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

C20H27N5O — CID 112943234

IUPAC3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2cnnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H27N5O/c1-15(2)26-18-10-8-17(9-11-18)23-19-14-22-25-20(24-19)21-13-12-16-6-4-3-5-7-16/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3,(H2,21,23,24,25)
InChIKeyJIQZFXYCFGITRG-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.70
Rot. Bonds8

About 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943234) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943234
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2cnnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C20H27N5O/c1-15(2)26-18-10-8-17(9-11-18)23-19-14-22-25-20(24-19)21-13-12-16-6-4-3-5-7-16/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3,(H2,21,23,24,25)
InChIKeyJIQZFXYCFGITRG-UHFFFAOYSA-N
XLogP4.70
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943199
3-N-(3-methoxypropyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943969
3-N-propan-2-yl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939023
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-propan-2-yloxyphenyl)pyrimidine-5-carboxamide
CID 109251261
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109342707
5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112943234) is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccc(Nc2cnnc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JIQZFXYCFGITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15(2)26-18-10-8-17(9-11-18)23-19-14-22-25-20(24-19)21-13-12-16-6-4-3-5-7-16/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).