6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H12ClN5S2 — CID 46203175

IUPAC6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1csc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)n1
InChIInChI=1S/C15H12ClN5S2/c1-8(2)11-7-22-14(17-11)12-18-19-15-21(12)20-13(23-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3
InChIKeyLTFPRHFKERUWCV-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.75
Rot. Bonds3

About 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46203175) has the molecular formula C15H12ClN5S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46203175
Molecular FormulaC15H12ClN5S2
Molecular Weight361.88 g/mol
Exact Mass361.02
IUPAC Name6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1csc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)n1
InChIInChI=1S/C15H12ClN5S2/c1-8(2)11-7-22-14(17-11)12-18-19-15-21(12)20-13(23-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3
InChIKeyLTFPRHFKERUWCV-UHFFFAOYSA-N
XLogP4.75
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664192
5-(4-Chlorophenyl)-3-(2-methylpropylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 155564852
5-(4-Chlorophenyl)-3-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2938698
3-(((2-Methylthiazol-4-yl)methyl)thio)-5-phenylthiazolo[2,3-c][1,2,4]triazole
CID 3245231
5-(4-Chlorophenyl)-3-(trifluoromethyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2743753
4-[5-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole
CID 2744116
3-(4-Isopropylthiazol-2-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203174
3-(4-Isopropylthiazol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203176
3-(4-Isopropylthiazol-2-yl)-6-(p-tolyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203477
6-(4-chlorophenyl)-3-(4-isopropylthiazol-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 49844567
6-(2-Chlorophenyl)-3-(4-isopropylthiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 49844708
2-(4-Chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole
CID 54597506

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46203175) is 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1csc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)n1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LTFPRHFKERUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5S2/c1-8(2)11-7-22-14(17-11)12-18-19-15-21(12)20-13(23-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 361.88 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46203175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).