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

C11H14N6S2 — CID 139029558

IUPAC6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(-c3cc(C)[nH]n3)nn12
InChIInChI=1S/C11H14N6S2/c1-3-4-18-6-9-14-15-11-17(9)16-10(19-11)8-5-7(2)12-13-8/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyXHQMCTDQVAWPSV-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.53
Rot. Bonds5

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

6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 139029558) has the molecular formula C11H14N6S2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID139029558
Molecular FormulaC11H14N6S2
Molecular Weight294.41 g/mol
Exact Mass294.07
IUPAC Name6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(-c3cc(C)[nH]n3)nn12
InChIInChI=1S/C11H14N6S2/c1-3-4-18-6-9-14-15-11-17(9)16-10(19-11)8-5-7(2)12-13-8/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyXHQMCTDQVAWPSV-UHFFFAOYSA-N
XLogP2.53
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.53
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 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 139029558) is 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCSCc1nnc2sc(-c3cc(C)[nH]n3)nn12.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHQMCTDQVAWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S2/c1-3-4-18-6-9-14-15-11-17(9)16-10(19-11)8-5-7(2)12-13-8/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 294.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-3-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 139029558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).