7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine

C15H13BrN4 — CID 45103445

IUPAC7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine
SMILESBrc1ccc2nc(NCCc3ccccc3)nnc2c1
InChIInChI=1S/C15H13BrN4/c16-12-6-7-13-14(10-12)19-20-15(18-13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18,20)
InChIKeyXTEHSDICOBKSSF-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.44
Rot. Bonds4

About 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine

7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine (PubChem CID 45103445) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine
PubChem CID45103445
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine
SMILESBrc1ccc2nc(NCCc3ccccc3)nnc2c1
InChIInChI=1S/C15H13BrN4/c16-12-6-7-13-14(10-12)19-20-15(18-13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18,20)
InChIKeyXTEHSDICOBKSSF-UHFFFAOYSA-N
XLogP3.44
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
6-chloro-4-N-methyl-2-N-(2-phenylethyl)quinazoline-2,4-diamine
CID 138683091
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
6-methoxy-4-N-methyl-2-N-(2-phenylethyl)quinazoline-2,4-diamine
CID 138683086
4-N-(3-bromophenyl)-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894171
4,6-dihydrazinyl-N-(2-phenylethyl)pyrimidin-2-amine
CID 139976102
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
6-bromo-2-(2-phenylethyl)quinoline
CID 59459867
N-[2-(2-methoxyphenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 106261896
5-N-(3-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952987
N-but-3-enyl-1,2,4-benzotriazin-3-amine
CID 103204487

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine (CID 45103445) is 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine is Brc1ccc2nc(NCCc3ccccc3)nnc2c1.
What is the InChIKey of 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine?
The InChIKey is XTEHSDICOBKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c16-12-6-7-13-14(10-12)19-20-15(18-13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18,20).
What are the key properties of 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine?
7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine has a molecular weight of 329.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(2-phenylethyl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 45103445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).