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

C18H22N6S2 — CID 134692847

IUPAC3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)n[nH]1
InChIInChI=1S/C18H22N6S2/c1-10-2-14(20-19-10)16-23-24-15(21-22-17(24)26-16)9-25-18-6-11-3-12(7-18)5-13(4-11)8-18/h2,11-13H,3-9H2,1H3,(H,19,20)
InChIKeyHNJBNMLUBSWPTN-UHFFFAOYSA-N
MW386.55 g/mol
LogP4.09
Rot. Bonds4

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

3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692847) has the molecular formula C18H22N6S2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692847
Molecular FormulaC18H22N6S2
Molecular Weight386.55 g/mol
Exact Mass386.13
IUPAC Name3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)n[nH]1
InChIInChI=1S/C18H22N6S2/c1-10-2-14(20-19-10)16-23-24-15(21-22-17(24)26-16)9-25-18-6-11-3-12(7-18)5-13(4-11)8-18/h2,11-13H,3-9H2,1H3,(H,19,20)
InChIKeyHNJBNMLUBSWPTN-UHFFFAOYSA-N
XLogP4.09
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134692847) is 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)n[nH]1.
What is the InChIKey of 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HNJBNMLUBSWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S2/c1-10-2-14(20-19-10)16-23-24-15(21-22-17(24)26-16)9-25-18-6-11-3-12(7-18)5-13(4-11)8-18/h2,11-13H,3-9H2,1H3,(H,19,20).
What are the key properties of 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 386.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylsulfanylmethyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).