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

C15H18BrN5 — CID 112961392

IUPAC3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine
SMILESBrc1ccc(Nc2cnnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H18BrN5/c16-12-5-7-13(8-6-12)18-14-11-17-20-15(19-14)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,19,20)
InChIKeyVYMJLVOCIXORQZ-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.76
Rot. Bonds3

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

3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine (PubChem CID 112961392) has the molecular formula C15H18BrN5 and a molecular weight of 348.25 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine
PubChem CID112961392
Molecular FormulaC15H18BrN5
Molecular Weight348.25 g/mol
Exact Mass347.07
IUPAC Name3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine
SMILESBrc1ccc(Nc2cnnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H18BrN5/c16-12-5-7-13(8-6-12)18-14-11-17-20-15(19-14)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,19,20)
InChIKeyVYMJLVOCIXORQZ-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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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine (CID 112961392) is 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine is Brc1ccc(Nc2cnnc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine?
The InChIKey is VYMJLVOCIXORQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5/c16-12-5-7-13(8-6-12)18-14-11-17-20-15(19-14)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,19,20).
What are the key properties of 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-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 3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112961392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).