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

C19H18ClN5O2 — CID 112961089

IUPACmethyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(NCCc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClN5O2/c1-27-18(26)14-5-3-7-16(11-14)23-19-24-17(12-22-25-19)21-9-8-13-4-2-6-15(20)10-13/h2-7,10-12H,8-9H2,1H3,(H2,21,23,24,25)
InChIKeyQNZKMTSFCKVPRP-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.71
Rot. Bonds7

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

methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112961089) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112961089
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Namemethyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(NCCc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClN5O2/c1-27-18(26)14-5-3-7-16(11-14)23-19-24-17(12-22-25-19)21-9-8-13-4-2-6-15(20)10-13/h2-7,10-12H,8-9H2,1H3,(H2,21,23,24,25)
InChIKeyQNZKMTSFCKVPRP-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 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961152
methyl 3-[[3-(2,5-dichloroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968679
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938377
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112961096
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958499

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate (CID 112961089) is methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2nncc(NCCc3cccc(Cl)c3)n2)c1.
What is the InChIKey of methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is QNZKMTSFCKVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-27-18(26)14-5-3-7-16(11-14)23-19-24-17(12-22-25-19)21-9-8-13-4-2-6-15(20)10-13/h2-7,10-12H,8-9H2,1H3,(H2,21,23,24,25).
What are the key properties of methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-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 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112961089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).