methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H19N3O3S — CID 995895

IUPACmethyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-8-10-14(11-9-13)22-18(15-6-4-5-7-16(15)24-2)20-21-19(22)26-12-17(23)25-3/h4-11H,12H2,1-3H3
InChIKeyCJUDHFDGLYDXOB-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 995895) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID995895
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-8-10-14(11-9-13)22-18(15-6-4-5-7-16(15)24-2)20-21-19(22)26-12-17(23)25-3/h4-11H,12H2,1-3H3
InChIKeyCJUDHFDGLYDXOB-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 995895) is methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CJUDHFDGLYDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-8-10-14(11-9-13)22-18(15-6-4-5-7-16(15)24-2)20-21-19(22)26-12-17(23)25-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 369.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 995895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).