4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one

C16H26N4OS — CID 134603490

IUPAC4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCCCCCCCCCCc1nc(=S)n2[nH]c(=O)cc2[nH]1
InChIInChI=1S/C16H26N4OS/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15(21)19-20(14)16(22)18-13/h12H,2-11H2,1H3,(H,19,21)(H,17,18,22)
InChIKeyJYMAWGPPCDYJMO-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.15
Rot. Bonds10

About 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one

4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 134603490) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID134603490
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCCCCCCCCCCc1nc(=S)n2[nH]c(=O)cc2[nH]1
InChIInChI=1S/C16H26N4OS/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15(21)19-20(14)16(22)18-13/h12H,2-11H2,1H3,(H,19,21)(H,17,18,22)
InChIKeyJYMAWGPPCDYJMO-UHFFFAOYSA-N
XLogP4.15
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
CID 91519389
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CID 135753960
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
5,6-difluoro-2-nonyl-1H-benzimidazole
CID 65427108
2-amino-4-hexyl-1H-pyrimidin-6-one
CID 156874763
8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
CID 57350118
5-bromo-6-fluoro-2-octyl-1H-benzimidazole
CID 79631418
2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
2-docosyl-1H-benzimidazole
CID 141189761
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one (CID 134603490) is 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one is CCCCCCCCCCCc1nc(=S)n2[nH]c(=O)cc2[nH]1.
What is the InChIKey of 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is JYMAWGPPCDYJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15(21)19-20(14)16(22)18-13/h12H,2-11H2,1H3,(H,19,21)(H,17,18,22).
What are the key properties of 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 322.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 134603490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).