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

C17H22N4O6S — CID 2159366

IUPACmethyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C
InChIInChI=1S/C17H22N4O6S/c1-21-13(19-20-17(21)28-9-14(22)26-4)8-18-16(23)10-6-11(24-2)15(27-5)12(7-10)25-3/h6-7H,8-9H2,1-5H3,(H,18,23)
InChIKeyWFZXYIXWWSCKBE-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.04
Rot. Bonds9

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

methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159366) has the molecular formula C17H22N4O6S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159366
Molecular FormulaC17H22N4O6S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Namemethyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C
InChIInChI=1S/C17H22N4O6S/c1-21-13(19-20-17(21)28-9-14(22)26-4)8-18-16(23)10-6-11(24-2)15(27-5)12(7-10)25-3/h6-7H,8-9H2,1-5H3,(H,18,23)
InChIKeyWFZXYIXWWSCKBE-UHFFFAOYSA-N
XLogP1.04
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159366) is methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WFZXYIXWWSCKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S/c1-21-13(19-20-17(21)28-9-14(22)26-4)8-18-16(23)10-6-11(24-2)15(27-5)12(7-10)25-3/h6-7H,8-9H2,1-5H3,(H,18,23).
What are the key properties of methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 410.45 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[[(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).