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

C16H13Cl2N5 — CID 112966072

IUPAC5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3)n2)cc1Cl
InChIInChI=1S/C16H13Cl2N5/c1-10-2-5-13(8-14(10)18)20-15-9-19-23-16(22-15)21-12-6-3-11(17)4-7-12/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyQGPCKKQMCXAMTQ-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.97
Rot. Bonds4

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

5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966072) has the molecular formula C16H13Cl2N5 and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966072
Molecular FormulaC16H13Cl2N5
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3)n2)cc1Cl
InChIInChI=1S/C16H13Cl2N5/c1-10-2-5-13(8-14(10)18)20-15-9-19-23-16(22-15)21-12-6-3-11(17)4-7-12/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyQGPCKKQMCXAMTQ-UHFFFAOYSA-N
XLogP4.97
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
5-N-(3,4-dichlorophenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963281
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966072) is 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QGPCKKQMCXAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5/c1-10-2-5-13(8-14(10)18)20-15-9-19-23-16(22-15)21-12-6-3-11(17)4-7-12/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 346.22 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).