methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate

C17H13Cl2N5O2 — CID 112968762

IUPACmethyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C17H13Cl2N5O2/c1-26-16(25)10-5-7-11(8-6-10)21-17-23-14(9-20-24-17)22-13-4-2-3-12(18)15(13)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyFVAYXISFIRMHCV-UHFFFAOYSA-N
MW390.23 g/mol
LogP4.45
Rot. Bonds5

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

methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112968762) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112968762
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Namemethyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C17H13Cl2N5O2/c1-26-16(25)10-5-7-11(8-6-10)21-17-23-14(9-20-24-17)22-13-4-2-3-12(18)15(13)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyFVAYXISFIRMHCV-UHFFFAOYSA-N
XLogP4.45
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887
1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968374
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786
methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112966907
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112968762) is methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is FVAYXISFIRMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c1-26-16(25)10-5-7-11(8-6-10)21-17-23-14(9-20-24-17)22-13-4-2-3-12(18)15(13)19/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 390.23 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112968762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).