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

C13H13N3O4S — CID 866652

IUPACmethyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C13H13N3O4S/c1-16-12(14-15-13(16)21-6-11(17)18-2)8-3-4-9-10(5-8)20-7-19-9/h3-5H,6-7H2,1-2H3
InChIKeyHJMUJIKBSNQJPR-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.48
Rot. Bonds4

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

methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 866652) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID866652
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C13H13N3O4S/c1-16-12(14-15-13(16)21-6-11(17)18-2)8-3-4-9-10(5-8)20-7-19-9/h3-5H,6-7H2,1-2H3
InChIKeyHJMUJIKBSNQJPR-UHFFFAOYSA-N
XLogP1.48
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 866652) is methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C.
What is the InChIKey of methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HJMUJIKBSNQJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-16-12(14-15-13(16)21-6-11(17)18-2)8-3-4-9-10(5-8)20-7-19-9/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 307.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 866652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).