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

C17H13Cl2N5O2 — CID 112968679

IUPACmethyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3cc(Cl)ccc3Cl)n2)c1
InChIInChI=1S/C17H13Cl2N5O2/c1-26-16(25)10-3-2-4-12(7-10)21-15-9-20-24-17(23-15)22-14-8-11(18)5-6-13(14)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyNNJAQWMYIRCCTM-UHFFFAOYSA-N
MW390.23 g/mol
LogP4.45
Rot. Bonds5

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

methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968679) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968679
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Namemethyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3cc(Cl)ccc3Cl)n2)c1
InChIInChI=1S/C17H13Cl2N5O2/c1-26-16(25)10-3-2-4-12(7-10)21-15-9-20-24-17(23-15)22-14-8-11(18)5-6-13(14)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyNNJAQWMYIRCCTM-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 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112968679) is methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(Nc3cc(Cl)ccc3Cl)n2)c1.
What is the InChIKey of methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is NNJAQWMYIRCCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c1-26-16(25)10-3-2-4-12(7-10)21-15-9-20-24-17(23-15)22-14-8-11(18)5-6-13(14)19/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-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 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).