5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine

C17H23N5 — CID 112961261

IUPAC5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine
SMILESCCc1ccc(Nc2nncc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H23N5/c1-2-14-7-9-15(10-8-14)19-17-20-16(13-18-21-17)22-11-5-3-4-6-12-22/h7-10,13H,2-6,11-12H2,1H3,(H,19,20,21)
InChIKeyXFQRNZMWQDQXHI-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.56
Rot. Bonds4

About 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine

5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine (PubChem CID 112961261) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine
PubChem CID112961261
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine
SMILESCCc1ccc(Nc2nncc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H23N5/c1-2-14-7-9-15(10-8-14)19-17-20-16(13-18-21-17)22-11-5-3-4-6-12-22/h7-10,13H,2-6,11-12H2,1H3,(H,19,20,21)
InChIKeyXFQRNZMWQDQXHI-UHFFFAOYSA-N
XLogP3.56
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
CID 112941946
1-[4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]phenyl]ethanone
CID 112941941
N-(3,4-dimethylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941132
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
N-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945868
N-(2,6-dichlorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941981
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
5-(azepan-1-yl)-N-propan-2-yl-1,2,4-triazin-3-amine
CID 112938975
N-(2-methylpropyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112940461
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
5-(azepan-1-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
CID 112952675

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine (CID 112961261) is 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine is CCc1ccc(Nc2nncc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine?
The InChIKey is XFQRNZMWQDQXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-2-14-7-9-15(10-8-14)19-17-20-16(13-18-21-17)22-11-5-3-4-6-12-22/h7-10,13H,2-6,11-12H2,1H3,(H,19,20,21).
What are the key properties of 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine?
5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine has a molecular weight of 297.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112961261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).