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

C15H18N4OS — CID 18524175

IUPAC1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H18N4OS/c20-13-8-4-9-18(13)10-5-11-19-14(16-17-15(19)21)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,21)
InChIKeyJVHMSOUSQCSGQO-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.62
Rot. Bonds5

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

1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one (PubChem CID 18524175) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
PubChem CID18524175
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H18N4OS/c20-13-8-4-9-18(13)10-5-11-19-14(16-17-15(19)21)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,21)
InChIKeyJVHMSOUSQCSGQO-UHFFFAOYSA-N
XLogP2.62
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.62
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-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one (CID 18524175) is 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one is O=C1CCCN1CCCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
The InChIKey is JVHMSOUSQCSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-13-8-4-9-18(13)10-5-11-19-14(16-17-15(19)21)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,21).
What are the key properties of 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one?
1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one has a molecular weight of 302.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 18524175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).