methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate

C18H18N4O3S — CID 16755850

IUPACmethyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3OC)n[nH]2)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-15-6-4-3-5-13(15)11-26-18-20-17(21-22-18)19-14-9-7-12(8-10-14)16(23)25-2/h3-10H,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyBZRABYOGPQHVJS-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.64
Rot. Bonds7

About methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate

methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755850) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755850
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namemethyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccccc3OC)n[nH]2)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-15-6-4-3-5-13(15)11-26-18-20-17(21-22-18)19-14-9-7-12(8-10-14)16(23)25-2/h3-10H,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyBZRABYOGPQHVJS-UHFFFAOYSA-N
XLogP3.64
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate with MolForge

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Related Compounds

N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
3-(furan-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 10149561
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
N-(2-ethylphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69421474
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423312
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-(3-methoxy-2-methylanilino)benzoate
CID 69185509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755850) is methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3ccccc3OC)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is BZRABYOGPQHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-15-6-4-3-5-13(15)11-26-18-20-17(21-22-18)19-14-9-7-12(8-10-14)16(23)25-2/h3-10H,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).