3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

C18H18BrN5 — CID 112952870

IUPAC3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCCc3ccccc3)n2)cc1Br
InChIInChI=1S/C18H18BrN5/c1-13-7-8-15(11-16(13)19)22-18-23-17(12-21-24-18)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,22,23,24)
InChIKeyXJPJXJKZUKUBQO-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.34
Rot. Bonds6

About 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952870) has the molecular formula C18H18BrN5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952870
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCCc3ccccc3)n2)cc1Br
InChIInChI=1S/C18H18BrN5/c1-13-7-8-15(11-16(13)19)22-18-23-17(12-21-24-18)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,22,23,24)
InChIKeyXJPJXJKZUKUBQO-UHFFFAOYSA-N
XLogP4.34
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943778
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
3-N-(5-chloro-2-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952862
3-N-(3-bromo-4-methylphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964001
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-(2,3-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952844
5-N-(2-phenylethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952884
5-N-(3-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952987
5-N-[2-(4-fluorophenyl)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953671
3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965707
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952866

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (CID 112952870) is 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NCCc3ccccc3)n2)cc1Br.
What is the InChIKey of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XJPJXJKZUKUBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c1-13-7-8-15(11-16(13)19)22-18-23-17(12-21-24-18)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 384.28 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).