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

C21H28N6 — CID 112943252

IUPAC3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESC1=C(CCNc2nncc(Nc3ccc(N4CCCC4)cc3)n2)CCCC1
InChIInChI=1S/C21H28N6/c1-2-6-17(7-3-1)12-13-22-21-25-20(16-23-26-21)24-18-8-10-19(11-9-18)27-14-4-5-15-27/h6,8-11,16H,1-5,7,12-15H2,(H2,22,24,25,26)
InChIKeyRWWGHKJBMGAFTB-UHFFFAOYSA-N
MW364.50 g/mol
LogP4.52
Rot. Bonds7

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

3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943252) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943252
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESC1=C(CCNc2nncc(Nc3ccc(N4CCCC4)cc3)n2)CCCC1
InChIInChI=1S/C21H28N6/c1-2-6-17(7-3-1)12-13-22-21-25-20(16-23-26-21)24-18-8-10-19(11-9-18)27-14-4-5-15-27/h6,8-11,16H,1-5,7,12-15H2,(H2,22,24,25,26)
InChIKeyRWWGHKJBMGAFTB-UHFFFAOYSA-N
XLogP4.52
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-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
N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112943154
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112885641
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112955901
N-[2-(cyclohexen-1-yl)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112941997
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956178
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112943252) is 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is C1=C(CCNc2nncc(Nc3ccc(N4CCCC4)cc3)n2)CCCC1.
What is the InChIKey of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RWWGHKJBMGAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-2-6-17(7-3-1)12-13-22-21-25-20(16-23-26-21)24-18-8-10-19(11-9-18)27-14-4-5-15-27/h6,8-11,16H,1-5,7,12-15H2,(H2,22,24,25,26).
What are the key properties of 3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 364.50 g/mol, XLogP of 4.52, 7 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-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).