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

C19H14ClN3O2S2 — CID 71539670

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(Cl)cc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C19H14ClN3O2S2/c1-11-2-4-13(20)7-14(11)15-9-27-19-22-21-18(23(15)19)26-8-12-3-5-16-17(6-12)25-10-24-16/h2-7,9H,8,10H2,1H3
InChIKeyBEBKJMFERFHGJM-UHFFFAOYSA-N
MW415.93 g/mol
LogP5.44
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 71539670) has the molecular formula C19H14ClN3O2S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID71539670
Molecular FormulaC19H14ClN3O2S2
Molecular Weight415.93 g/mol
Exact Mass415.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(Cl)cc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C19H14ClN3O2S2/c1-11-2-4-13(20)7-14(11)15-9-27-19-22-21-18(23(15)19)26-8-12-3-5-16-17(6-12)25-10-24-16/h2-7,9H,8,10H2,1H3
InChIKeyBEBKJMFERFHGJM-UHFFFAOYSA-N
XLogP5.44
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2243202
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}acetamide
CID 1179274
Thiazolo(3,2-b)(1,2,4)triazole, 3-(1,3-benzodioxol-5-yl)-6-phenyl-
CID 3072099
Thiazolo(3,2-b)(1,2,4)triazole, 3-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-
CID 3072101
Thiazolo(3,2-b)(1,2,4)triazole, 3-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-
CID 3072102
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-phenyl-
CID 3072113
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-
CID 3072115
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-
CID 3072116
3-((Benzo[d][1,3]dioxol-5-ylmethyl)thio)-5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazole
CID 1179313
3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 1288684
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 1179279
1-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}ethan-1-one
CID 1284750

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 71539670) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Cc1ccc(Cl)cc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is BEBKJMFERFHGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S2/c1-11-2-4-13(20)7-14(11)15-9-27-19-22-21-18(23(15)19)26-8-12-3-5-16-17(6-12)25-10-24-16/h2-7,9H,8,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 415.93 g/mol, XLogP of 5.44, 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-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 71539670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).