1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one

C18H17N5O — CID 75377340

IUPAC1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one
SMILESO=C1C(Nc2ccc(-n3cncn3)cc2)CCN1c1ccccc1
InChIInChI=1S/C18H17N5O/c24-18-17(10-11-22(18)15-4-2-1-3-5-15)21-14-6-8-16(9-7-14)23-13-19-12-20-23/h1-9,12-13,17,21H,10-11H2
InChIKeyQRNRGDNUSIEJSI-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.48
Rot. Bonds4

About 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one

1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one (PubChem CID 75377340) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one
PubChem CID75377340
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one
SMILESO=C1C(Nc2ccc(-n3cncn3)cc2)CCN1c1ccccc1
InChIInChI=1S/C18H17N5O/c24-18-17(10-11-22(18)15-4-2-1-3-5-15)21-14-6-8-16(9-7-14)23-13-19-12-20-23/h1-9,12-13,17,21H,10-11H2
InChIKeyQRNRGDNUSIEJSI-UHFFFAOYSA-N
XLogP2.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one?
The IUPAC name of 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one (CID 75377340) is 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one.
What is the SMILES notation for 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one?
The canonical SMILES for 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one is O=C1C(Nc2ccc(-n3cncn3)cc2)CCN1c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one?
The InChIKey is QRNRGDNUSIEJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c24-18-17(10-11-22(18)15-4-2-1-3-5-15)21-14-6-8-16(9-7-14)23-13-19-12-20-23/h1-9,12-13,17,21H,10-11H2.
What are the key properties of 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one?
1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one has a molecular weight of 319.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 75377340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).