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

C16H13BrClN5 — CID 112965743

IUPAC3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1nncc(Nc2ccccc2Cl)n1
InChIInChI=1S/C16H13BrClN5/c1-10-8-11(17)6-7-13(10)21-16-22-15(9-19-23-16)20-14-5-3-2-4-12(14)18/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyZZIPSTVDSPGYRP-UHFFFAOYSA-N
MW390.67 g/mol
LogP5.08
Rot. Bonds4

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

3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965743) has the molecular formula C16H13BrClN5 and a molecular weight of 390.67 g/mol. Its IUPAC name is 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965743
Molecular FormulaC16H13BrClN5
Molecular Weight390.67 g/mol
Exact Mass389.00
IUPAC Name3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1nncc(Nc2ccccc2Cl)n1
InChIInChI=1S/C16H13BrClN5/c1-10-8-11(17)6-7-13(10)21-16-22-15(9-19-23-16)20-14-5-3-2-4-12(14)18/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyZZIPSTVDSPGYRP-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-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965967
5-N-(2-bromophenyl)-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965815
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741
3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965707
5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963400
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783
5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964692
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788
5-N-(4-bromo-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941773
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112965743) is 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Br)ccc1Nc1nncc(Nc2ccccc2Cl)n1.
What is the InChIKey of 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ZZIPSTVDSPGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5/c1-10-8-11(17)6-7-13(10)21-16-22-15(9-19-23-16)20-14-5-3-2-4-12(14)18/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-bromo-2-methylphenyl)-5-N-(2-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 3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).