5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one

C18H17ClN4OS — CID 4552785

IUPAC5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one
SMILESO=C1CCC(n2nnc3ccccc32)N1CCSc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c19-13-5-7-14(8-6-13)25-12-11-22-17(9-10-18(22)24)23-16-4-2-1-3-15(16)20-21-23/h1-8,17H,9-12H2
InChIKeyVFCJHWZJKOYIKH-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.00
Rot. Bonds5

About 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one

5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one (PubChem CID 4552785) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one
PubChem CID4552785
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one
SMILESO=C1CCC(n2nnc3ccccc32)N1CCSc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS/c19-13-5-7-14(8-6-13)25-12-11-22-17(9-10-18(22)24)23-16-4-2-1-3-15(16)20-21-23/h1-8,17H,9-12H2
InChIKeyVFCJHWZJKOYIKH-UHFFFAOYSA-N
XLogP4.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one?
The IUPAC name of 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one (CID 4552785) is 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one?
The canonical SMILES for 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one is O=C1CCC(n2nnc3ccccc32)N1CCSc1ccc(Cl)cc1.
What is the InChIKey of 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one?
The InChIKey is VFCJHWZJKOYIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c19-13-5-7-14(8-6-13)25-12-11-22-17(9-10-18(22)24)23-16-4-2-1-3-15(16)20-21-23/h1-8,17H,9-12H2.
What are the key properties of 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one?
5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one has a molecular weight of 372.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one is sourced from PubChem (CID 4552785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).