3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

C17H16BrN5 — CID 112948672

IUPAC3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C17H16BrN5/c1-12-6-8-13(9-7-12)10-19-16-11-20-23-17(22-16)21-15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyUPIDABNQKPDCJT-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.30
Rot. Bonds5

About 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948672) has the molecular formula C17H16BrN5 and a molecular weight of 370.25 g/mol. Its IUPAC name is 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948672
Molecular FormulaC17H16BrN5
Molecular Weight370.25 g/mol
Exact Mass369.06
IUPAC Name3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C17H16BrN5/c1-12-6-8-13(9-7-12)10-19-16-11-20-23-17(22-16)21-15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyUPIDABNQKPDCJT-UHFFFAOYSA-N
XLogP4.30
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959872
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
5-N-(2-tert-butylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948788
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N-(2-bromophenyl)-5-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963698
3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948542
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948672) is 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(CNc2cnnc(Nc3ccccc3Br)n2)cc1.
What is the InChIKey of 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is UPIDABNQKPDCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5/c1-12-6-8-13(9-7-12)10-19-16-11-20-23-17(22-16)21-15-5-3-2-4-14(15)18/h2-9,11H,10H2,1H3,(H2,19,21,22,23).
What are the key properties of 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 370.25 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).