4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

C7H9ClN4OS — CID 168687955

IUPAC4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(Cl)CC2=O)n1
InChIInChI=1S/C7H9ClN4OS/c1-14-7-9-6(10-11-7)12-3-4(8)2-5(12)13/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyOMDIWXDBIYRTMJ-UHFFFAOYSA-N
MW232.70 g/mol
LogP0.87
Rot. Bonds2

About 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168687955) has the molecular formula C7H9ClN4OS and a molecular weight of 232.70 g/mol. Its IUPAC name is 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168687955
Molecular FormulaC7H9ClN4OS
Molecular Weight232.70 g/mol
Exact Mass232.02
IUPAC Name4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(Cl)CC2=O)n1
InChIInChI=1S/C7H9ClN4OS/c1-14-7-9-6(10-11-7)12-3-4(8)2-5(12)13/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyOMDIWXDBIYRTMJ-UHFFFAOYSA-N
XLogP0.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168687955) is 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is CSc1n[nH]c(N2CC(Cl)CC2=O)n1.
What is the InChIKey of 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is OMDIWXDBIYRTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4OS/c1-14-7-9-6(10-11-7)12-3-4(8)2-5(12)13/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 232.70 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168687955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).