1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C19H18N4OS — CID 154854462

IUPAC1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1CC(c2n[nH]c(=S)n2-c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C19H18N4OS/c24-17-11-15(13-22(17)12-14-7-3-1-4-8-14)18-20-21-19(25)23(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2,(H,21,25)
InChIKeyLFKBBKIWOLTCRD-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.45
Rot. Bonds4

About 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 154854462) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID154854462
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1CC(c2n[nH]c(=S)n2-c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C19H18N4OS/c24-17-11-15(13-22(17)12-14-7-3-1-4-8-14)18-20-21-19(25)23(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2,(H,21,25)
InChIKeyLFKBBKIWOLTCRD-UHFFFAOYSA-N
XLogP3.45
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.45
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-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 154854462) is 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is O=C1CC(c2n[nH]c(=S)n2-c2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is LFKBBKIWOLTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c24-17-11-15(13-22(17)12-14-7-3-1-4-8-14)18-20-21-19(25)23(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2,(H,21,25).
What are the key properties of 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 350.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 154854462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).