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

C15H17FN4 — CID 25373449

IUPAC1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane
SMILESFc1cccc(-c2cnnc(N3CCCCCC3)n2)c1
InChIInChI=1S/C15H17FN4/c16-13-7-5-6-12(10-13)14-11-17-19-15(18-14)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9H2
InChIKeyJQHGJQKXGNQUHQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.06
Rot. Bonds2

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

1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane (PubChem CID 25373449) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane.

Molecular Properties

Compound Name1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane
PubChem CID25373449
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane
SMILESFc1cccc(-c2cnnc(N3CCCCCC3)n2)c1
InChIInChI=1S/C15H17FN4/c16-13-7-5-6-12(10-13)14-11-17-19-15(18-14)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9H2
InChIKeyJQHGJQKXGNQUHQ-UHFFFAOYSA-N
XLogP3.06
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3-pyrrolidin-1-yl-1,2,4-triazine
CID 6401202
2-[1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]ethanol
CID 42209757
1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane
CID 42508182
1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane
CID 25454282
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
5-(3-methoxyphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 96667978
N-(3-fluorophenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934325
1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane
CID 112941121
5-chloro-3-(3-fluorophenyl)pyridazine
CID 117106965
5-(3,4-dimethylphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 82487978
5-(3-fluorophenyl)-N-[(1-morpholin-4-ylcyclopentyl)methyl]-1,2,4-triazin-3-amine
CID 31015572
5-(3-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4-triazin-3-amine
CID 29029101

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane?
The IUPAC name of 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane (CID 25373449) is 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane.
What is the SMILES notation for 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane?
The canonical SMILES for 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane is Fc1cccc(-c2cnnc(N3CCCCCC3)n2)c1.
What is the InChIKey of 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane?
The InChIKey is JQHGJQKXGNQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c16-13-7-5-6-12(10-13)14-11-17-19-15(18-14)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9H2.
What are the key properties of 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane?
1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane has a molecular weight of 272.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane is sourced from PubChem (CID 25373449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).