4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile

C15H16N4O — CID 90542503

IUPAC4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile
SMILESN#CCCCn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H16N4O/c16-10-4-5-11-18-15(20)19(13-6-2-1-3-7-13)14(17-18)12-8-9-12/h1-3,6-7,12H,4-5,8-9,11H2
InChIKeyXMLCQJVIYZILQU-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.22
Rot. Bonds5

About 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile

4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile (PubChem CID 90542503) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile
PubChem CID90542503
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile
SMILESN#CCCCn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H16N4O/c16-10-4-5-11-18-15(20)19(13-6-2-1-3-7-13)14(17-18)12-8-9-12/h1-3,6-7,12H,4-5,8-9,11H2
InChIKeyXMLCQJVIYZILQU-UHFFFAOYSA-N
XLogP2.22
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile?
The IUPAC name of 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile (CID 90542503) is 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile?
The canonical SMILES for 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile is N#CCCCn1nc(C2CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile?
The InChIKey is XMLCQJVIYZILQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-10-4-5-11-18-15(20)19(13-6-2-1-3-7-13)14(17-18)12-8-9-12/h1-3,6-7,12H,4-5,8-9,11H2.
What are the key properties of 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile?
4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile has a molecular weight of 268.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)butanenitrile is sourced from PubChem (CID 90542503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).