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

C19H19N3O3S — CID 7813079

IUPACmethyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccc(OC)cc3)n2C)c1
InChIInChI=1S/C19H19N3O3S/c1-22-17(14-7-9-16(24-2)10-8-14)20-21-19(22)26-12-13-5-4-6-15(11-13)18(23)25-3/h4-11H,12H2,1-3H3
InChIKeyQPLSJSIINCXLHT-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.57
Rot. Bonds6

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

methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 7813079) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID7813079
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccc(OC)cc3)n2C)c1
InChIInChI=1S/C19H19N3O3S/c1-22-17(14-7-9-16(24-2)10-8-14)20-21-19(22)26-12-13-5-4-6-15(11-13)18(23)25-3/h4-11H,12H2,1-3H3
InChIKeyQPLSJSIINCXLHT-UHFFFAOYSA-N
XLogP3.57
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631604
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17307613
methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2823549
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 46085158
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 7813079) is methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(-c3ccc(OC)cc3)n2C)c1.
What is the InChIKey of methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is QPLSJSIINCXLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-22-17(14-7-9-16(24-2)10-8-14)20-21-19(22)26-12-13-5-4-6-15(11-13)18(23)25-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 369.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7813079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).