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

C16H15N5S2 — CID 46203477

IUPAC6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(-c4nc(C(C)C)cs4)nnc3s2)cc1
InChIInChI=1S/C16H15N5S2/c1-9(2)12-8-22-15(17-12)13-18-19-16-21(13)20-14(23-16)11-6-4-10(3)5-7-11/h4-9H,1-3H3
InChIKeyIPSJTNLRDXDRHR-UHFFFAOYSA-N
MW341.47 g/mol
LogP4.41
Rot. Bonds3

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

6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46203477) has the molecular formula C16H15N5S2 and a molecular weight of 341.47 g/mol. Its IUPAC name is 6-(4-methylphenyl)-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-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46203477
Molecular FormulaC16H15N5S2
Molecular Weight341.47 g/mol
Exact Mass341.08
IUPAC Name6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(-c4nc(C(C)C)cs4)nnc3s2)cc1
InChIInChI=1S/C16H15N5S2/c1-9(2)12-8-22-15(17-12)13-18-19-16-21(13)20-14(23-16)11-6-4-10(3)5-7-11/h4-9H,1-3H3
InChIKeyIPSJTNLRDXDRHR-UHFFFAOYSA-N
XLogP4.41
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 2122833
3-(((2-Methylthiazol-4-yl)methyl)thio)-5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazole
CID 1179308
3-(((2-Methylthiazol-4-yl)methyl)thio)-5-phenylthiazolo[2,3-c][1,2,4]triazole
CID 3245231
3-Ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 121013902
2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 2079023
4-[5-Benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 2744098
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-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203175
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-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 49844563
3-(4-Isopropylthiazol-2-yl)-6-p-tolyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 49844564
6-(2,4-Difluorophenyl)-3-(4-isopropylthiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 49844712

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-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-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46203477) is 6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(-c4nc(C(C)C)cs4)nnc3s2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IPSJTNLRDXDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S2/c1-9(2)12-8-22-15(17-12)13-18-19-16-21(13)20-14(23-16)11-6-4-10(3)5-7-11/h4-9H,1-3H3.
What are the key properties of 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylphenyl)-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 341.47 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-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 46203477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).