3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C18H18N4O3 — CID 91890658

IUPAC3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccoc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C18H18N4O3/c23-17(14-8-11-25-12-14)21-9-6-13(7-10-21)16-19-20-18(24)22(16)15-4-2-1-3-5-15/h1-5,8,11-13H,6-7,9-10H2,(H,20,24)
InChIKeyPACCGPINHOTTEH-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.17
Rot. Bonds3

About 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91890658) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91890658
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccoc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C18H18N4O3/c23-17(14-8-11-25-12-14)21-9-6-13(7-10-21)16-19-20-18(24)22(16)15-4-2-1-3-5-15/h1-5,8,11-13H,6-7,9-10H2,(H,20,24)
InChIKeyPACCGPINHOTTEH-UHFFFAOYSA-N
XLogP2.17
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91890658) is 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is O=C(c1ccoc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is PACCGPINHOTTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(14-8-11-25-12-14)21-9-6-13(7-10-21)16-19-20-18(24)22(16)15-4-2-1-3-5-15/h1-5,8,11-13H,6-7,9-10H2,(H,20,24).
What are the key properties of 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 338.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-3-carbonyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).