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

C17H23N5 — CID 112952983

IUPAC5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
SMILESc1ccc(CCNc2nncc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H23N5/c1-2-7-13-22(12-6-1)16-14-19-21-17(20-16)18-11-10-15-8-4-3-5-9-15/h3-5,8-9,14H,1-2,6-7,10-13H2,(H,18,20,21)
InChIKeyKGWRLJMPKQJODF-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.91
Rot. Bonds5

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

5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine (PubChem CID 112952983) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
PubChem CID112952983
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
SMILESc1ccc(CCNc2nncc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H23N5/c1-2-7-13-22(12-6-1)16-14-19-21-17(20-16)18-11-10-15-8-4-3-5-9-15/h3-5,8-9,14H,1-2,6-7,10-13H2,(H,18,20,21)
InChIKeyKGWRLJMPKQJODF-UHFFFAOYSA-N
XLogP2.91
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethylpiperazin-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
CID 112946149
N-(2-phenylethyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112952966
N-[2-(3-methoxyphenyl)ethyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941842
N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941075
5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
CID 112955841
N-[(2-chlorophenyl)methyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941828
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
5-(azepan-1-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
CID 112952675
N-(2-methoxyethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941809
N-[2-(3-methoxyphenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112954228
N-[2-(4-fluorophenyl)ethyl]-5-morpholin-4-yl-1,2,4-triazin-3-amine
CID 112944060
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine (CID 112952983) is 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine is c1ccc(CCNc2nncc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine?
The InChIKey is KGWRLJMPKQJODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-2-7-13-22(12-6-1)16-14-19-21-17(20-16)18-11-10-15-8-4-3-5-9-15/h3-5,8-9,14H,1-2,6-7,10-13H2,(H,18,20,21).
What are the key properties of 5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine?
5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine has a molecular weight of 297.41 g/mol, XLogP of 2.91, 5 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-(2-phenylethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112952983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).