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

C15H18BrN5 — CID 112961320

IUPAC5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine
SMILESBrc1ccccc1Nc1nncc(N2CCCCCC2)n1
InChIInChI=1S/C15H18BrN5/c16-12-7-3-4-8-13(12)18-15-19-14(11-17-20-15)21-9-5-1-2-6-10-21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,18,19,20)
InChIKeyHSXVHCHQSSEWDP-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.76
Rot. Bonds3

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

5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine (PubChem CID 112961320) has the molecular formula C15H18BrN5 and a molecular weight of 348.25 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine
PubChem CID112961320
Molecular FormulaC15H18BrN5
Molecular Weight348.25 g/mol
Exact Mass347.07
IUPAC Name5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine
SMILESBrc1ccccc1Nc1nncc(N2CCCCCC2)n1
InChIInChI=1S/C15H18BrN5/c16-12-7-3-4-8-13(12)18-15-19-14(11-17-20-15)21-9-5-1-2-6-10-21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,18,19,20)
InChIKeyHSXVHCHQSSEWDP-UHFFFAOYSA-N
XLogP3.76
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945916
N-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941149
2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112961346
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
N-(2-bromophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884584
N-(2,6-dichlorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941981
N-(3-chloro-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941152
N-(4-bromo-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941199
N-(2-bromophenyl)-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934190
5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine
CID 112961261
N-(2-bromophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868937
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine (CID 112961320) is 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine is Brc1ccccc1Nc1nncc(N2CCCCCC2)n1.
What is the InChIKey of 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine?
The InChIKey is HSXVHCHQSSEWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5/c16-12-7-3-4-8-13(12)18-15-19-14(11-17-20-15)21-9-5-1-2-6-10-21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,18,19,20).
What are the key properties of 5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine?
5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine has a molecular weight of 348.25 g/mol, XLogP of 3.76, 3 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-bromophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112961320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).