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

C19H20BrN5 — CID 112969224

IUPAC5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1nncc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C19H20BrN5/c1-4-25(16-7-5-6-13(2)10-16)19-23-18(12-21-24-19)22-15-8-9-17(20)14(3)11-15/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyZWSLVAPAKJFMIQ-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.15
Rot. Bonds5

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

5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969224) has the molecular formula C19H20BrN5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969224
Molecular FormulaC19H20BrN5
Molecular Weight398.31 g/mol
Exact Mass397.09
IUPAC Name5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1nncc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C19H20BrN5/c1-4-25(16-7-5-6-13(2)10-16)19-23-18(12-21-24-19)22-15-8-9-17(20)14(3)11-15/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyZWSLVAPAKJFMIQ-UHFFFAOYSA-N
XLogP5.15
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3,4-dichlorophenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969527
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964823
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967888
N-[4-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968572
3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969697
5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960966
3-N-ethyl-5-N-(furan-2-ylmethyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947337
3-N-ethyl-5-N-[(2-fluorophenyl)methyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112949694
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098
3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958727
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112969224) is 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine is CCN(c1cccc(C)c1)c1nncc(Nc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ZWSLVAPAKJFMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5/c1-4-25(16-7-5-6-13(2)10-16)19-23-18(12-21-24-19)22-15-8-9-17(20)14(3)11-15/h5-12H,4H2,1-3H3,(H,22,23,24).
What are the key properties of 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 398.31 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).