N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine

C21H27FN6 — CID 112943154

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESFc1ccc(N2CCN(c3cnnc(NCCC4=CCCCC4)n3)CC2)cc1
InChIInChI=1S/C21H27FN6/c22-18-6-8-19(9-7-18)27-12-14-28(15-13-27)20-16-24-26-21(25-20)23-11-10-17-4-2-1-3-5-17/h4,6-9,16H,1-3,5,10-15H2,(H,23,25,26)
InChIKeyOZZDBXJISDSUDP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.64
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine

N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (PubChem CID 112943154) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
PubChem CID112943154
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESFc1ccc(N2CCN(c3cnnc(NCCC4=CCCCC4)n3)CC2)cc1
InChIInChI=1S/C21H27FN6/c22-18-6-8-19(9-7-18)27-12-14-28(15-13-27)20-16-24-26-21(25-20)23-11-10-17-4-2-1-3-5-17/h4,6-9,16H,1-3,5,10-15H2,(H,23,25,26)
InChIKeyOZZDBXJISDSUDP-UHFFFAOYSA-N
XLogP3.64
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112943170
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
N-[2-(4-fluorophenyl)ethyl]-5-morpholin-4-yl-1,2,4-triazin-3-amine
CID 112944060
3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53370658
N-[2-(cyclohexen-1-yl)ethyl]-5-(2-ethylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112943182
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
N-[2-(2-fluorophenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112953509
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948395
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112885536
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 112944563
N-cyclopentyl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112941659

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (CID 112943154) is N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is Fc1ccc(N2CCN(c3cnnc(NCCC4=CCCCC4)n3)CC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The InChIKey is OZZDBXJISDSUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6/c22-18-6-8-19(9-7-18)27-12-14-28(15-13-27)20-16-24-26-21(25-20)23-11-10-17-4-2-1-3-5-17/h4,6-9,16H,1-3,5,10-15H2,(H,23,25,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine has a molecular weight of 382.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).