4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

C18H24N4O — CID 56865086

IUPAC4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESO=c1n(CC2CC2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C18H24N4O/c23-18-21(12-14-4-2-1-3-5-14)17(16-8-10-19-11-9-16)20-22(18)13-15-6-7-15/h1-5,15-16,19H,6-13H2
InChIKeyOGBRFRMMBDWNQX-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.97
Rot. Bonds5

About 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56865086) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56865086
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESO=c1n(CC2CC2)nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C18H24N4O/c23-18-21(12-14-4-2-1-3-5-14)17(16-8-10-19-11-9-16)20-22(18)13-15-6-7-15/h1-5,15-16,19H,6-13H2
InChIKeyOGBRFRMMBDWNQX-UHFFFAOYSA-N
XLogP1.97
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56865086) is 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is O=c1n(CC2CC2)nc(C2CCNCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is OGBRFRMMBDWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18-21(12-14-4-2-1-3-5-14)17(16-8-10-19-11-9-16)20-22(18)13-15-6-7-15/h1-5,15-16,19H,6-13H2.
What are the key properties of 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 312.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(cyclopropylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56865086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).