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

C19H18ClN5O3 — CID 112968683

IUPACmethyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3cc(C)c(Cl)cc3OC)n2)c1
InChIInChI=1S/C19H18ClN5O3/c1-11-7-15(16(27-2)9-14(11)20)23-19-24-17(10-21-25-19)22-13-6-4-5-12(8-13)18(26)28-3/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyOGJVSAXHGLBAMP-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.12
Rot. Bonds6

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

methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968683) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968683
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Namemethyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3cc(C)c(Cl)cc3OC)n2)c1
InChIInChI=1S/C19H18ClN5O3/c1-11-7-15(16(27-2)9-14(11)20)23-19-24-17(10-21-25-19)22-13-6-4-5-12(8-13)18(26)28-3/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyOGJVSAXHGLBAMP-UHFFFAOYSA-N
XLogP4.12
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963288
methyl 3-[[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112965647
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112968683) is methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(Nc3cc(C)c(Cl)cc3OC)n2)c1.
What is the InChIKey of methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is OGJVSAXHGLBAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-11-7-15(16(27-2)9-14(11)20)23-19-24-17(10-21-25-19)22-13-6-4-5-12(8-13)18(26)28-3/h4-10H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 399.84 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).