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

C8H11ClN4OS — CID 168507632

IUPAC4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C8H11ClN4OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyTWYIADBPFDBMLT-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.12
Rot. Bonds3

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

4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168507632) has the molecular formula C8H11ClN4OS and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168507632
Molecular FormulaC8H11ClN4OS
Molecular Weight246.72 g/mol
Exact Mass246.03
IUPAC Name4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C8H11ClN4OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyTWYIADBPFDBMLT-UHFFFAOYSA-N
XLogP1.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168500988
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311
4-(Chloromethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 168508117
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509739
4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168509743
4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168656572
4-(aminomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168659703
S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666980
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670309
4-chloro-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168687955
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696669

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168507632) is 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is CSc1n[nH]c(N2CC(CCl)CC2=O)n1.
What is the InChIKey of 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is TWYIADBPFDBMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4OS/c1-15-8-10-7(11-12-8)13-4-5(3-9)2-6(13)14/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 246.72 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168507632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).