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

C18H16ClN5O3 — CID 112966907

IUPACmethyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(Nc3cc(Cl)ccc3OC)n2)cc1
InChIInChI=1S/C18H16ClN5O3/c1-26-15-8-5-12(19)9-14(15)22-16-10-20-24-18(23-16)21-13-6-3-11(4-7-13)17(25)27-2/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyTYJGALPVKMQDNJ-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.81
Rot. Bonds6

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

methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112966907) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112966907
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Namemethyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(Nc3cc(Cl)ccc3OC)n2)cc1
InChIInChI=1S/C18H16ClN5O3/c1-26-15-8-5-12(19)9-14(15)22-16-10-20-24-18(23-16)21-13-6-3-11(4-7-13)17(25)27-2/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyTYJGALPVKMQDNJ-UHFFFAOYSA-N
XLogP3.81
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
N-[3-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112966903
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966913
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968762
5-N-(4-chlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966011
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
5-N-(5-chloro-2-methoxyphenyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate (CID 112966907) is methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nncc(Nc3cc(Cl)ccc3OC)n2)cc1.
What is the InChIKey of methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is TYJGALPVKMQDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-26-15-8-5-12(19)9-14(15)22-16-10-20-24-18(23-16)21-13-6-3-11(4-7-13)17(25)27-2/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 385.81 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112966907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).