N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C13H21N5O2S — CID 46525081

IUPACN-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C13H21N5O2S/c1-2-5-10-15-16-13(21)18(10)9-11(19)14-8-12(20)17-6-3-4-7-17/h2-9H2,1H3,(H,14,19)(H,16,21)
InChIKeyWUMFACIOAJBARB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.63
Rot. Bonds6

About N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46525081) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID46525081
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C13H21N5O2S/c1-2-5-10-15-16-13(21)18(10)9-11(19)14-8-12(20)17-6-3-4-7-17/h2-9H2,1H3,(H,14,19)(H,16,21)
InChIKeyWUMFACIOAJBARB-UHFFFAOYSA-N
XLogP0.63
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 46525081) is N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCC(=O)N1CCCC1.
What is the InChIKey of N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is WUMFACIOAJBARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-2-5-10-15-16-13(21)18(10)9-11(19)14-8-12(20)17-6-3-4-7-17/h2-9H2,1H3,(H,14,19)(H,16,21).
What are the key properties of N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 311.41 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46525081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).