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

C17H20ClN5 — CID 112943216

IUPAC5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(Nc2cnnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C17H20ClN5/c18-14-6-8-15(9-7-14)21-16-12-20-23-17(22-16)19-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H2,19,21,22,23)
InChIKeyARHCZVBBBXUUTQ-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.57
Rot. Bonds6

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

5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943216) has the molecular formula C17H20ClN5 and a molecular weight of 329.83 g/mol. Its IUPAC name is 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943216
Molecular FormulaC17H20ClN5
Molecular Weight329.83 g/mol
Exact Mass329.14
IUPAC Name5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(Nc2cnnc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C17H20ClN5/c18-14-6-8-15(9-7-14)21-16-12-20-23-17(22-16)19-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H2,19,21,22,23)
InChIKeyARHCZVBBBXUUTQ-UHFFFAOYSA-N
XLogP4.57
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943234
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943199
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267
3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943035
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911271
4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16910687
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112943216) is 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is Clc1ccc(Nc2cnnc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ARHCZVBBBXUUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5/c18-14-6-8-15(9-7-14)21-16-12-20-23-17(22-16)19-11-10-13-4-2-1-3-5-13/h4,6-9,12H,1-3,5,10-11H2,(H2,19,21,22,23).
What are the key properties of 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 329.83 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).