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

C12H12BrN5 — CID 112939838

IUPAC5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN5/c1-2-6-14-12-17-11(8-15-18-12)16-10-5-3-4-9(13)7-10/h2-5,7-8H,1,6H2,(H2,14,16,17,18)
InChIKeyBJPSYMFSAXWJDK-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.98
Rot. Bonds5

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

5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939838) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939838
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN5/c1-2-6-14-12-17-11(8-15-18-12)16-10-5-3-4-9(13)7-10/h2-5,7-8H,1,6H2,(H2,14,16,17,18)
InChIKeyBJPSYMFSAXWJDK-UHFFFAOYSA-N
XLogP2.98
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943630
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine
CID 151427006
3-N-prop-2-enyl-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939783
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741
5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939697
5-N-(3-methylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940546
3-N-[2-(dimethylamino)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112944967
3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949667
3-N-(3-bromophenyl)-5-N,5-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960892
3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939503

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939838) is 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1nncc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is BJPSYMFSAXWJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-2-6-14-12-17-11(8-15-18-12)16-10-5-3-4-9(13)7-10/h2-5,7-8H,1,6H2,(H2,14,16,17,18).
What are the key properties of 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 306.17 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).