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

C18H12ClN3O2S2 — CID 1288684

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESClc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H12ClN3O2S2/c19-13-4-2-12(3-5-13)14-9-26-18-21-20-17(22(14)18)25-8-11-1-6-15-16(7-11)24-10-23-15/h1-7,9H,8,10H2
InChIKeyNGYHDMCLZOPBIB-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.13
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 1288684) has the molecular formula C18H12ClN3O2S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID1288684
Molecular FormulaC18H12ClN3O2S2
Molecular Weight401.90 g/mol
Exact Mass401.01
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESClc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H12ClN3O2S2/c19-13-4-2-12(3-5-13)14-9-26-18-21-20-17(22(14)18)25-8-11-1-6-15-16(7-11)24-10-23-15/h1-7,9H,8,10H2
InChIKeyNGYHDMCLZOPBIB-UHFFFAOYSA-N
XLogP5.13
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.13
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
3-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazole
CID 1288870
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
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
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
1,3-Benzodioxole-5-carbaldehyde (4-(4-chlorophenyl)-1,3-thiazol-2-YL)hydrazone
CID 9668636
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508795
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-bromophenyl)-
CID 3072114

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 1288684) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Clc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is NGYHDMCLZOPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S2/c19-13-4-2-12(3-5-13)14-9-26-18-21-20-17(22(14)18)25-8-11-1-6-15-16(7-11)24-10-23-15/h1-7,9H,8,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 401.90 g/mol, XLogP of 5.13, 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-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 1288684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).