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

C19H18ClN5O2 — CID 112956273

IUPACmethyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18ClN5O2/c1-27-18(26)15-4-2-3-5-16(15)23-17-12-22-25-19(24-17)21-11-10-13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H2,21,23,24,25)
InChIKeyPPBNVKIBGJFEIB-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.71
Rot. Bonds7

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

methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112956273) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112956273
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Namemethyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18ClN5O2/c1-27-18(26)15-4-2-3-5-16(15)23-17-12-22-25-19(24-17)21-11-10-13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H2,21,23,24,25)
InChIKeyPPBNVKIBGJFEIB-UHFFFAOYSA-N
XLogP3.71
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-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 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112948823
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956258
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953015
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112956273) is methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is PPBNVKIBGJFEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-27-18(26)15-4-2-3-5-16(15)23-17-12-22-25-19(24-17)21-11-10-13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H2,21,23,24,25).
What are the key properties of methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 383.84 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112956273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).