1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane

C19H26N6 — CID 112955538

IUPAC1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane
SMILESc1ccc(N2CCN(c3nncc(N4CCCCCC4)n3)CC2)cc1
InChIInChI=1S/C19H26N6/c1-2-7-11-24(10-6-1)18-16-20-22-19(21-18)25-14-12-23(13-15-25)17-8-4-3-5-9-17/h3-5,8-9,16H,1-2,6-7,10-15H2
InChIKeyISLKYQIVLKWOKY-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.58
Rot. Bonds3

About 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane

1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane (PubChem CID 112955538) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane.

Molecular Properties

Compound Name1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane
PubChem CID112955538
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane
SMILESc1ccc(N2CCN(c3nncc(N4CCCCCC4)n3)CC2)cc1
InChIInChI=1S/C19H26N6/c1-2-7-11-24(10-6-1)18-16-20-22-19(21-18)25-14-12-23(13-15-25)17-8-4-3-5-9-17/h3-5,8-9,16H,1-2,6-7,10-15H2
InChIKeyISLKYQIVLKWOKY-UHFFFAOYSA-N
XLogP2.58
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane
CID 112941121
1-[4-[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947029
2-[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 112953240
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
5-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945994
4-phenyl-6-(4-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112934251
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
3-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945819
5-phenyl-3-pyrrolidin-1-yl-1,2,4-triazine
CID 6401202
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
3-(4-benzylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945803

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane?
The IUPAC name of 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane (CID 112955538) is 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane.
What is the SMILES notation for 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane?
The canonical SMILES for 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane is c1ccc(N2CCN(c3nncc(N4CCCCCC4)n3)CC2)cc1.
What is the InChIKey of 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane?
The InChIKey is ISLKYQIVLKWOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-2-7-11-24(10-6-1)18-16-20-22-19(21-18)25-14-12-23(13-15-25)17-8-4-3-5-9-17/h3-5,8-9,16H,1-2,6-7,10-15H2.
What are the key properties of 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane?
1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane has a molecular weight of 338.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane is sourced from PubChem (CID 112955538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).