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

C18H16ClN5O2 — CID 112966460

IUPACmethyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(Cl)cc3C)n2)c1
InChIInChI=1S/C18H16ClN5O2/c1-11-8-13(19)6-7-15(11)22-18-23-16(10-20-24-18)21-14-5-3-4-12(9-14)17(25)26-2/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyOMEZHDDTFPUYHP-UHFFFAOYSA-N
MW369.81 g/mol
LogP4.11
Rot. Bonds5

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

methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112966460) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112966460
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Namemethyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnnc(Nc3ccc(Cl)cc3C)n2)c1
InChIInChI=1S/C18H16ClN5O2/c1-11-8-13(19)6-7-15(11)22-18-23-16(10-20-24-18)21-14-5-3-4-12(9-14)17(25)26-2/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyOMEZHDDTFPUYHP-UHFFFAOYSA-N
XLogP4.11
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
ethyl 2-[[5-(3-methoxycarbonylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968684
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
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
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
methyl 3-[[3-(4-ethoxycarbonylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968674
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
methyl 4-chloro-3-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112966460) is methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnnc(Nc3ccc(Cl)cc3C)n2)c1.
What is the InChIKey of methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is OMEZHDDTFPUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-11-8-13(19)6-7-15(11)22-18-23-16(10-20-24-18)21-14-5-3-4-12(9-14)17(25)26-2/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 369.81 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112966460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).