3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H20N6S2 — CID 134692949

IUPAC3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1cc(-c2nn3c(CSCCc4ccccc4)nnc3s2)n[nH]1
InChIInChI=1S/C18H20N6S2/c1-12(2)14-10-15(20-19-14)17-23-24-16(21-22-18(24)26-17)11-25-9-8-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20)
InChIKeyWLPKWHQBKNCKSL-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.18
Rot. Bonds7

About 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692949) has the molecular formula C18H20N6S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692949
Molecular FormulaC18H20N6S2
Molecular Weight384.53 g/mol
Exact Mass384.12
IUPAC Name3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1cc(-c2nn3c(CSCCc4ccccc4)nnc3s2)n[nH]1
InChIInChI=1S/C18H20N6S2/c1-12(2)14-10-15(20-19-14)17-23-24-16(21-22-18(24)26-17)11-25-9-8-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20)
InChIKeyWLPKWHQBKNCKSL-UHFFFAOYSA-N
XLogP4.18
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 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) is 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1cc(-c2nn3c(CSCCc4ccccc4)nnc3s2)n[nH]1.
What is the InChIKey of 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WLPKWHQBKNCKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S2/c1-12(2)14-10-15(20-19-14)17-23-24-16(21-22-18(24)26-17)11-25-9-8-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).