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

C17H20ClN5 — CID 112943035

IUPAC3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1Nc1nncc(NCCC2=CCCCC2)n1
InChIInChI=1S/C17H20ClN5/c18-14-8-4-5-9-15(14)21-17-22-16(12-20-23-17)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,12H,1-3,7,10-11H2,(H2,19,21,22,23)
InChIKeyLDLPQTATEYYHCG-UHFFFAOYSA-N
MW329.84 g/mol
LogP4.57
Rot. Bonds6

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

3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943035) has the molecular formula C17H20ClN5 and a molecular weight of 329.84 g/mol. Its IUPAC name is 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943035
Molecular FormulaC17H20ClN5
Molecular Weight329.84 g/mol
Exact Mass329.14
IUPAC Name3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1Nc1nncc(NCCC2=CCCCC2)n1
InChIInChI=1S/C17H20ClN5/c18-14-8-4-5-9-15(14)21-17-22-16(12-20-23-17)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,12H,1-3,7,10-11H2,(H2,19,21,22,23)
InChIKeyLDLPQTATEYYHCG-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 ≤ 500329.84
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

5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943059
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943101
4-N-(2-chlorophenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869401
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
N-(2-chlorophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carboxamide
CID 109275595
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112943035) is 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is Clc1ccccc1Nc1nncc(NCCC2=CCCCC2)n1.
What is the InChIKey of 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LDLPQTATEYYHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5/c18-14-8-4-5-9-15(14)21-17-22-16(12-20-23-17)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,12H,1-3,7,10-11H2,(H2,19,21,22,23).
What are the key properties of 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 329.84 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 3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).