3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole

C17H10ClN5OS2 — CID 27715048

IUPAC3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CSc3nnc4sc5ccccc5n34)n2)c1
InChIInChI=1S/C17H10ClN5OS2/c18-11-5-3-4-10(8-11)15-19-14(24-22-15)9-25-16-20-21-17-23(16)12-6-1-2-7-13(12)26-17/h1-8H,9H2
InChIKeyKFLQCEWGEMHXOE-UHFFFAOYSA-N
MW399.89 g/mol
LogP4.94
Rot. Bonds4

About 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 27715048) has the molecular formula C17H10ClN5OS2 and a molecular weight of 399.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID27715048
Molecular FormulaC17H10ClN5OS2
Molecular Weight399.89 g/mol
Exact Mass399.00
IUPAC Name3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CSc3nnc4sc5ccccc5n34)n2)c1
InChIInChI=1S/C17H10ClN5OS2/c18-11-5-3-4-10(8-11)15-19-14(24-22-15)9-25-16-20-21-17-23(16)12-6-1-2-7-13(12)26-17/h1-8H,9H2
InChIKeyKFLQCEWGEMHXOE-UHFFFAOYSA-N
XLogP4.94
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9414835
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
3-(4-chlorophenyl)-5-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2772910
3-(3-chlorophenyl)-5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9399417
3-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38081992
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 24578454
5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-2-amine
CID 43301670
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 27715719
1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 687970
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 27715048) is 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole is Clc1cccc(-c2noc(CSc3nnc4sc5ccccc5n34)n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is KFLQCEWGEMHXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5OS2/c18-11-5-3-4-10(8-11)15-19-14(24-22-15)9-25-16-20-21-17-23(16)12-6-1-2-7-13(12)26-17/h1-8H,9H2.
What are the key properties of 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 399.89 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 27715048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).