methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

C18H19N3O4S — CID 2214180

IUPACmethyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCCOc1ccc(-c2nc(SCc3ccc(C(=O)OC)o3)n[nH]2)cc1
InChIInChI=1S/C18H19N3O4S/c1-3-10-24-13-6-4-12(5-7-13)16-19-18(21-20-16)26-11-14-8-9-15(25-14)17(22)23-2/h4-9H,3,10-11H2,1-2H3,(H,19,20,21)
InChIKeyIUPJSEJBTJIRCF-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.93
Rot. Bonds8

About methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2214180) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2214180
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCCOc1ccc(-c2nc(SCc3ccc(C(=O)OC)o3)n[nH]2)cc1
InChIInChI=1S/C18H19N3O4S/c1-3-10-24-13-6-4-12(5-7-13)16-19-18(21-20-16)26-11-14-8-9-15(25-14)17(22)23-2/h4-9H,3,10-11H2,1-2H3,(H,19,20,21)
InChIKeyIUPJSEJBTJIRCF-UHFFFAOYSA-N
XLogP3.93
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 2214180) is methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is CCCOc1ccc(-c2nc(SCc3ccc(C(=O)OC)o3)n[nH]2)cc1.
What is the InChIKey of methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is IUPJSEJBTJIRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-10-24-13-6-4-12(5-7-13)16-19-18(21-20-16)26-11-14-8-9-15(25-14)17(22)23-2/h4-9H,3,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).