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

C17H13Cl2N5O — CID 112968374

IUPAC1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)c1
InChIInChI=1S/C17H13Cl2N5O/c1-10(25)11-4-2-5-12(8-11)21-17-23-15(9-20-24-17)22-14-7-3-6-13(18)16(14)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyWOAIDOFYDJAMLB-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.87
Rot. Bonds5

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

1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112968374) has the molecular formula C17H13Cl2N5O and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112968374
Molecular FormulaC17H13Cl2N5O
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)c1
InChIInChI=1S/C17H13Cl2N5O/c1-10(25)11-4-2-5-12(8-11)21-17-23-15(9-20-24-17)22-14-7-3-6-13(18)16(14)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyWOAIDOFYDJAMLB-UHFFFAOYSA-N
XLogP4.87
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966164
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968762
1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968154
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
N-[3-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112961791
N-[3-[[5-(3,5-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968532
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887
3-N-(2,3-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969089
N-[3-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112963852
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112968374) is 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)c1.
What is the InChIKey of 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is WOAIDOFYDJAMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O/c1-10(25)11-4-2-5-12(8-11)21-17-23-15(9-20-24-17)22-14-7-3-6-13(18)16(14)19/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 374.23 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112968374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).