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

C19H15N3O2S2 — CID 1179313

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C19H15N3O2S2/c1-12-2-5-14(6-3-12)15-10-26-19-21-20-18(22(15)19)25-9-13-4-7-16-17(8-13)24-11-23-16/h2-8,10H,9,11H2,1H3
InChIKeyOLQIMALEUMNICN-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.79
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 1179313) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID1179313
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C19H15N3O2S2/c1-12-2-5-14(6-3-12)15-10-26-19-21-20-18(22(15)19)25-9-13-4-7-16-17(8-13)24-11-23-16/h2-8,10H,9,11H2,1H3
InChIKeyOLQIMALEUMNICN-UHFFFAOYSA-N
XLogP4.79
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.79
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-(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)thio]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
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
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508799
Thiocyanic acid, 2-(1,3-benzodioxol-5-yl)-6-phenylimidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester
CID 3045318
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, 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-
CID 3072100

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 1179313) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Cc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is OLQIMALEUMNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-12-2-5-14(6-3-12)15-10-26-19-21-20-18(22(15)19)25-9-13-4-7-16-17(8-13)24-11-23-16/h2-8,10H,9,11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 381.48 g/mol, XLogP of 4.79, 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-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 1179313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).