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

C18H16ClN5O — CID 112966164

IUPAC1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3cccc(Cl)c3C)n2)c1
InChIInChI=1S/C18H16ClN5O/c1-11-15(19)7-4-8-16(11)22-17-10-20-24-18(23-17)21-14-6-3-5-13(9-14)12(2)25/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyQLBOQIGWJUKJBM-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.52
Rot. Bonds5

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

1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112966164) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112966164
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3cccc(Cl)c3C)n2)c1
InChIInChI=1S/C18H16ClN5O/c1-11-15(19)7-4-8-16(11)22-17-10-20-24-18(23-17)21-14-6-3-5-13(9-14)12(2)25/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyQLBOQIGWJUKJBM-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-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968374
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968154
N-[3-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112963852
1-[4-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112963851
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
N-(3-acetylphenyl)-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109358316
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
2-(3-acetylanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268941
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
N-[3-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112961791
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112966164) is 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nncc(Nc3cccc(Cl)c3C)n2)c1.
What is the InChIKey of 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is QLBOQIGWJUKJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-11-15(19)7-4-8-16(11)22-17-10-20-24-18(23-17)21-14-6-3-5-13(9-14)12(2)25/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-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-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112966164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).