6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine

C30H22Br2N8 — CID 159353991

IUPAC6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cccc(Br)c2)c(-c2ccccc2)n1.Nc1nnc(-c2cccc(Br)c2)c(-c2ccccc2)n1
InChIInChI=1S/2C15H11BrN4/c2*16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h2*1-9H,(H2,17,18,20)
InChIKeyLHRKBSSOIFPCSP-UHFFFAOYSA-N
MW654.37 g/mol
LogP7.10
Rot. Bonds4

About 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine

6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 159353991) has the molecular formula C30H22Br2N8 and a molecular weight of 654.37 g/mol. Its IUPAC name is 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
PubChem CID159353991
Molecular FormulaC30H22Br2N8
Molecular Weight654.37 g/mol
Exact Mass652.03
IUPAC Name6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cccc(Br)c2)c(-c2ccccc2)n1.Nc1nnc(-c2cccc(Br)c2)c(-c2ccccc2)n1
InChIInChI=1S/2C15H11BrN4/c2*16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h2*1-9H,(H2,17,18,20)
InChIKeyLHRKBSSOIFPCSP-UHFFFAOYSA-N
XLogP7.10
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.37
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53354729
6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 158796576
3-(3-bromophenyl)-6-phenyl-1,2,4-triazin-5-amine
CID 6403257
6-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353233
6-(3-methylsulfonylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353331
6-(2,6-dimethoxy-4-pyridinyl)-5-phenyl-1,2,4-triazin-3-amine
CID 67365074
[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid
CID 174665322
6-(3-morpholin-4-ylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353808
4-(3-bromophenyl)-5-fluoropyrimidin-2-amine
CID 115504031
6-(4-methylquinazolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine
CID 135234262
6-[3-fluoro-5-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazin-3-amine
CID 53354631
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine (CID 159353991) is 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine is Nc1nnc(-c2cccc(Br)c2)c(-c2ccccc2)n1.Nc1nnc(-c2cccc(Br)c2)c(-c2ccccc2)n1.
What is the InChIKey of 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is LHRKBSSOIFPCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11BrN4/c2*16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h2*1-9H,(H2,17,18,20).
What are the key properties of 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine?
6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 654.37 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 159353991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).