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

C18H13N3O3S — CID 3072116

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCOc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-25-18-20-19-17(21(14)18)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3
InChIKeyROXIQNCJQJRGQE-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.86
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 3072116) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID3072116
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCOc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-25-18-20-19-17(21(14)18)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3
InChIKeyROXIQNCJQJRGQE-UHFFFAOYSA-N
XLogP3.86
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.86
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-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine
CID 1247999
Thiazolo(3,2-b)(1,2,4)triazole, 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072097
Thiazolo(3,2-b)(1,2,4)triazole, 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072098
6-(1,3-Benzodioxol-5-yl)-3-benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 972291
2-({[5-(1,3-benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-benzothiazole
CID 1299473
2-(4-Methoxyphenyl)-6-phenyl[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 2140141
N-(1,3-benzodioxol-5-ylmethyl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}acetamide
CID 2213077

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 3072116) is 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is COc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is ROXIQNCJQJRGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-25-18-20-19-17(21(14)18)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 351.39 g/mol, XLogP of 3.86, 3 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-yl)-5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 3072116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).