1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone

C18H16ClN5O — CID 112966569

IUPAC1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(Nc3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H16ClN5O/c1-11-3-6-15(9-16(11)19)22-18-23-17(10-20-24-18)21-14-7-4-13(5-8-14)12(2)25/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyJZMMOGBRDJQIMM-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.52
Rot. Bonds5

About 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone

1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112966569) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112966569
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(Nc3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H16ClN5O/c1-11-3-6-15(9-16(11)19)22-18-23-17(10-20-24-18)21-14-7-4-13(5-8-14)12(2)25/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyJZMMOGBRDJQIMM-UHFFFAOYSA-N
XLogP4.52
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112963851
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112966569) is 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cnnc(Nc3ccc(C)c(Cl)c3)n2)cc1.
What is the InChIKey of 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is JZMMOGBRDJQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-11-3-6-15(9-16(11)19)22-18-23-17(10-20-24-18)21-14-7-4-13(5-8-14)12(2)25/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 353.81 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112966569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).