methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H22N4O5S — CID 655695

IUPACmethyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(OC)c2)n1C
InChIInChI=1S/C21H22N4O5S/c1-25-18(12-30-15-8-6-7-14(11-15)28-2)23-24-21(25)31-13-19(26)22-17-10-5-4-9-16(17)20(27)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyXZNIODDGTJDPML-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.92
Rot. Bonds9

About methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 655695) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID655695
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Namemethyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(OC)c2)n1C
InChIInChI=1S/C21H22N4O5S/c1-25-18(12-30-15-8-6-7-14(11-15)28-2)23-24-21(25)31-13-19(26)22-17-10-5-4-9-16(17)20(27)29-3/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyXZNIODDGTJDPML-UHFFFAOYSA-N
XLogP2.92
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 655695) is methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(OC)c2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XZNIODDGTJDPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-25-18(12-30-15-8-6-7-14(11-15)28-2)23-24-21(25)31-13-19(26)22-17-10-5-4-9-16(17)20(27)29-3/h4-11H,12-13H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 442.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 655695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).