1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one

C10H16N4OS — CID 18524352

IUPAC1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
SMILESCc1n[nH]c(=S)n1CCCN1CCCC1=O
InChIInChI=1S/C10H16N4OS/c1-8-11-12-10(16)14(8)7-3-6-13-5-2-4-9(13)15/h2-7H2,1H3,(H,12,16)
InChIKeyWZGPULXWHVDENL-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.26
Rot. Bonds4

About 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one

1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one (PubChem CID 18524352) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
PubChem CID18524352
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
SMILESCc1n[nH]c(=S)n1CCCN1CCCC1=O
InChIInChI=1S/C10H16N4OS/c1-8-11-12-10(16)14(8)7-3-6-13-5-2-4-9(13)15/h2-7H2,1H3,(H,12,16)
InChIKeyWZGPULXWHVDENL-UHFFFAOYSA-N
XLogP1.26
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one (CID 18524352) is 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one is Cc1n[nH]c(=S)n1CCCN1CCCC1=O.
What is the InChIKey of 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The InChIKey is WZGPULXWHVDENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-8-11-12-10(16)14(8)7-3-6-13-5-2-4-9(13)15/h2-7H2,1H3,(H,12,16).
What are the key properties of 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one has a molecular weight of 240.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 18524352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).