2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone

C18H17N7OS2 — CID 46603632

IUPAC2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)N1CCCC1c1nnc2ccccn12
InChIInChI=1S/C18H17N7OS2/c26-15(11-25-17(21-22-18(25)27)13-6-4-10-28-13)23-9-3-5-12(23)16-20-19-14-7-1-2-8-24(14)16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,22,27)
InChIKeyVNQLPABLHBXVHT-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.08
Rot. Bonds4

About 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone

2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 46603632) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID46603632
Molecular FormulaC18H17N7OS2
Molecular Weight411.52 g/mol
Exact Mass411.09
IUPAC Name2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)N1CCCC1c1nnc2ccccn12
InChIInChI=1S/C18H17N7OS2/c26-15(11-25-17(21-22-18(25)27)13-6-4-10-28-13)23-9-3-5-12(23)16-20-19-14-7-1-2-8-24(14)16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,22,27)
InChIKeyVNQLPABLHBXVHT-UHFFFAOYSA-N
XLogP3.08
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone (CID 46603632) is 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone is O=C(Cn1c(-c2cccs2)n[nH]c1=S)N1CCCC1c1nnc2ccccn12.
What is the InChIKey of 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is VNQLPABLHBXVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS2/c26-15(11-25-17(21-22-18(25)27)13-6-4-10-28-13)23-9-3-5-12(23)16-20-19-14-7-1-2-8-24(14)16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,22,27).
What are the key properties of 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone?
2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 411.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46603632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).