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

C16H13BrClN5 — CID 112965967

IUPAC5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1cnnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H13BrClN5/c1-10-7-11(17)5-6-14(10)21-15-9-19-23-16(22-15)20-13-4-2-3-12(18)8-13/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyINYNRGAYWHGVLQ-UHFFFAOYSA-N
MW390.67 g/mol
LogP5.08
Rot. Bonds4

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

5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965967) has the molecular formula C16H13BrClN5 and a molecular weight of 390.67 g/mol. Its IUPAC name is 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965967
Molecular FormulaC16H13BrClN5
Molecular Weight390.67 g/mol
Exact Mass389.00
IUPAC Name5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1cnnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H13BrClN5/c1-10-7-11(17)5-6-14(10)21-15-9-19-23-16(22-15)20-13-4-2-3-12(18)8-13/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyINYNRGAYWHGVLQ-UHFFFAOYSA-N
XLogP5.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965743
3-N-(3-chlorophenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963487
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
5-N-(2,4-dimethylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962950
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112965967) is 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Br)ccc1Nc1cnnc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is INYNRGAYWHGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5/c1-10-7-11(17)5-6-14(10)21-15-9-19-23-16(22-15)20-13-4-2-3-12(18)8-13/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 390.67 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).