3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C22H25FN4O2 — CID 91628685

IUPAC3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC2C=CC1C2)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O2/c23-18-3-1-2-4-19(18)27-20(24-25-22(27)29)13-14-7-9-26(10-8-14)21(28)17-12-15-5-6-16(17)11-15/h1-6,14-17H,7-13H2,(H,25,29)
InChIKeyFIIWXXYPBQBCQC-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.69
Rot. Bonds4

About 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91628685) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID91628685
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC2C=CC1C2)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O2/c23-18-3-1-2-4-19(18)27-20(24-25-22(27)29)13-14-7-9-26(10-8-14)21(28)17-12-15-5-6-16(17)11-15/h1-6,14-17H,7-13H2,(H,25,29)
InChIKeyFIIWXXYPBQBCQC-UHFFFAOYSA-N
XLogP2.69
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 91628685) is 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is O=C(C1CC2C=CC1C2)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FIIWXXYPBQBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-18-3-1-2-4-19(18)27-20(24-25-22(27)29)13-14-7-9-26(10-8-14)21(28)17-12-15-5-6-16(17)11-15/h1-6,14-17H,7-13H2,(H,25,29).
What are the key properties of 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 396.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).