6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H17N5S2 — CID 135637943

IUPAC6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)cn1
InChIInChI=1S/C18H17N5S2/c1-13-7-8-15(11-19-13)17-22-23-16(20-21-18(23)25-17)12-24-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyLIFAUDQRMWZHLA-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.03
Rot. Bonds6

About 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135637943) has the molecular formula C18H17N5S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135637943
Molecular FormulaC18H17N5S2
Molecular Weight367.50 g/mol
Exact Mass367.09
IUPAC Name6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)cn1
InChIInChI=1S/C18H17N5S2/c1-13-7-8-15(11-19-13)17-22-23-16(20-21-18(23)25-17)12-24-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyLIFAUDQRMWZHLA-UHFFFAOYSA-N
XLogP4.03
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637930
6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637936
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692949
3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637935
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638140
3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988198
3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692860
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692914
3-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638112
6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893

Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135637943) is 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(CSCCc4ccccc4)nnc3s2)cn1.
What is the InChIKey of 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LIFAUDQRMWZHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S2/c1-13-7-8-15(11-19-13)17-22-23-16(20-21-18(23)25-17)12-24-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 367.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135637943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).