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

C18H23N5S — CID 10405067

IUPAC6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(C(C)CN4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C18H23N5S/c1-13-6-8-15(9-7-13)17-21-23-16(19-20-18(23)24-17)14(2)12-22-10-4-3-5-11-22/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyROJCCQSOBPUBMU-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.75
Rot. Bonds4

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

6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10405067) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10405067
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(C(C)CN4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C18H23N5S/c1-13-6-8-15(9-7-13)17-21-23-16(19-20-18(23)24-17)14(2)12-22-10-4-3-5-11-22/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyROJCCQSOBPUBMU-UHFFFAOYSA-N
XLogP3.75
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-Diphenyl-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 206167
6-(2-Methylphenyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664696
6,6-dimethyl-3-phenyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-
CID 7313623
3-Benzyl-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850594
3-(2-Fluorophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988707
1-N,1-N-diethyl-4-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]pentane-1,4-diamine
CID 162656207
3-Cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662246
3-(3-Methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662605
1-[3-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
CID 142573417
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 6-phenyl-3-(2-phenylethyl)-
CID 2991242
3-(4-Methylphenyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234099

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10405067) is 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(C(C)CN4CCCCC4)nnc3s2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ROJCCQSOBPUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-13-6-8-15(9-7-13)17-21-23-16(19-20-18(23)24-17)14(2)12-22-10-4-3-5-11-22/h6-9,14H,3-5,10-12H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 341.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(1-piperidin-1-ylpropan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10405067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).