5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one

C22H19N3O — CID 90542420

IUPAC5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc3ccccc23)nc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H19N3O/c26-22-24(15-18-9-6-8-16-7-4-5-12-20(16)18)23-21(17-13-14-17)25(22)19-10-2-1-3-11-19/h1-12,17H,13-15H2
InChIKeyZBROGUCBPXDQCQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.11
Rot. Bonds4

About 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one

5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90542420) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
PubChem CID90542420
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc3ccccc23)nc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H19N3O/c26-22-24(15-18-9-6-8-16-7-4-5-12-20(16)18)23-21(17-13-14-17)25(22)19-10-2-1-3-11-19/h1-12,17H,13-15H2
InChIKeyZBROGUCBPXDQCQ-UHFFFAOYSA-N
XLogP4.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one (CID 90542420) is 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one is O=c1n(Cc2cccc3ccccc23)nc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is ZBROGUCBPXDQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c26-22-24(15-18-9-6-8-16-7-4-5-12-20(16)18)23-21(17-13-14-17)25(22)19-10-2-1-3-11-19/h1-12,17H,13-15H2.
What are the key properties of 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one?
5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 341.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90542420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).