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

C18H17N3O3S — CID 1374428

IUPACmethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-24-16(23)12-25-18-20-19-17(14-9-5-6-10-15(14)22)21(18)11-13-7-3-2-4-8-13/h2-10,22H,11-12H2,1H3
InChIKeyXMAUGNDRSGSXCW-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.96
Rot. Bonds6

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

methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1374428) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1374428
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-24-16(23)12-25-18-20-19-17(14-9-5-6-10-15(14)22)21(18)11-13-7-3-2-4-8-13/h2-10,22H,11-12H2,1H3
InChIKeyXMAUGNDRSGSXCW-UHFFFAOYSA-N
XLogP2.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1374428) is methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XMAUGNDRSGSXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-16(23)12-25-18-20-19-17(14-9-5-6-10-15(14)22)21(18)11-13-7-3-2-4-8-13/h2-10,22H,11-12H2,1H3.
What are the key properties of methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 355.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1374428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).