3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole

C22H15N3O2S2 — CID 71539885

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1ccc2cc(-c3csc4nnc(SCc5ccc6c(c5)OCO6)n34)ccc2c1
InChIInChI=1S/C22H15N3O2S2/c1-2-4-16-10-17(7-6-15(16)3-1)18-12-29-22-24-23-21(25(18)22)28-11-14-5-8-19-20(9-14)27-13-26-19/h1-10,12H,11,13H2
InChIKeyLUTIQSPVWFMHPQ-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.63
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 71539885) has the molecular formula C22H15N3O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID71539885
Molecular FormulaC22H15N3O2S2
Molecular Weight417.52 g/mol
Exact Mass417.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1ccc2cc(-c3csc4nnc(SCc5ccc6c(c5)OCO6)n34)ccc2c1
InChIInChI=1S/C22H15N3O2S2/c1-2-4-16-10-17(7-6-15(16)3-1)18-12-29-22-24-23-21(25(18)22)28-11-14-5-8-19-20(9-14)27-13-26-19/h1-10,12H,11,13H2
InChIKeyLUTIQSPVWFMHPQ-UHFFFAOYSA-N
XLogP5.63
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539671
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539458
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539413
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539562
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-chloro-4-ethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 89480495
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539506
N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide
CID 1309128
aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 89478104
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
CID 7246673
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 71539885) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole is c1ccc2cc(-c3csc4nnc(SCc5ccc6c(c5)OCO6)n34)ccc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is LUTIQSPVWFMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S2/c1-2-4-16-10-17(7-6-15(16)3-1)18-12-29-22-24-23-21(25(18)22)28-11-14-5-8-19-20(9-14)27-13-26-19/h1-10,12H,11,13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 417.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 71539885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).