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

C16H14BrN5 — CID 112947619

IUPAC5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
SMILESBrc1ccc(Nc2nncc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C16H14BrN5/c17-13-6-8-14(9-7-13)20-16-21-15(11-19-22-16)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,20,21,22)
InChIKeyHYYXCDBTISLOAL-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.99
Rot. Bonds5

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

5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947619) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947619
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC Name5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
SMILESBrc1ccc(Nc2nncc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C16H14BrN5/c17-13-6-8-14(9-7-13)20-16-21-15(11-19-22-16)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,20,21,22)
InChIKeyHYYXCDBTISLOAL-UHFFFAOYSA-N
XLogP3.99
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950545
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
5-N-(4-bromophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964254
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947662
5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939697
3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine (CID 112947619) is 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine is Brc1ccc(Nc2nncc(NCc3ccccc3)n2)cc1.
What is the InChIKey of 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HYYXCDBTISLOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c17-13-6-8-14(9-7-13)20-16-21-15(11-19-22-16)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,20,21,22).
What are the key properties of 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 356.23 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).