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

C22H17N3O5S — CID 2617922

IUPACmethyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1
InChIInChI=1S/C22H17N3O5S/c1-27-21(26)18-10-8-16(30-18)12-31-22-24-23-20(25(22)15-5-3-2-4-6-15)14-7-9-17-19(11-14)29-13-28-17/h2-11H,12-13H2,1H3
InChIKeyOITDPCPPHPBSSI-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.33
Rot. Bonds6

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

methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2617922) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2617922
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Namemethyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1
InChIInChI=1S/C22H17N3O5S/c1-27-21(26)18-10-8-16(30-18)12-31-22-24-23-20(25(22)15-5-3-2-4-6-15)14-7-9-17-19(11-14)29-13-28-17/h2-11H,12-13H2,1H3
InChIKeyOITDPCPPHPBSSI-UHFFFAOYSA-N
XLogP4.33
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
CID 2131503
3-[[5-(1,3-Benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2998558
{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1217495
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone
CID 1267747
2-[[4-(1,3-Benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2125807
1-(Furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2344488
Methyl 5-(((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)methyl)furan-2-carboxylate
CID 3245474
1-phenyl-2-((4-phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1076931
2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1105357
1-(4-Methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134155602
2-[[5-(3,4-Dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 991138

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 2617922) is methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1.
What is the InChIKey of methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is OITDPCPPHPBSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-27-21(26)18-10-8-16(30-18)12-31-22-24-23-20(25(22)15-5-3-2-4-6-15)14-7-9-17-19(11-14)29-13-28-17/h2-11H,12-13H2,1H3.
What are the key properties of methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2617922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).