5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine

C12H14BrN5O — CID 112943630

IUPAC5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1nncc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H14BrN5O/c1-19-6-5-14-12-17-11(8-15-18-12)16-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17,18)
InChIKeyXTGYKQSTSUSKMF-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.44
Rot. Bonds6

About 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine

5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943630) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943630
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1nncc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H14BrN5O/c1-19-6-5-14-12-17-11(8-15-18-12)16-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17,18)
InChIKeyXTGYKQSTSUSKMF-UHFFFAOYSA-N
XLogP2.44
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-methoxyethyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943558
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939838
5-N-(2,6-dimethylphenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943567
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943635
5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
4-N-(3-bromophenyl)-6-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880351
3-N-[2-(dimethylamino)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112944967
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (CID 112943630) is 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is COCCNc1nncc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XTGYKQSTSUSKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-19-6-5-14-12-17-11(8-15-18-12)16-10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17,18).
What are the key properties of 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 324.18 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).