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

C18H13N3O2S — CID 3072115

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-20-19-17(21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3
InChIKeyDZGDNVRYWXJYPT-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.16
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 3072115) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID3072115
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-20-19-17(21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3
InChIKeyDZGDNVRYWXJYPT-UHFFFAOYSA-N
XLogP4.16
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
CID 1085108
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
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-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 3072115) is 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Cc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is DZGDNVRYWXJYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-20-19-17(21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 335.39 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 3072115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).