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

C23H28N4O2 — CID 91628745

IUPAC3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)C3CC4C=CC3C4)CC2)n[nH]c1=O
InChIInChI=1S/C23H28N4O2/c1-15-4-2-3-5-20(15)27-21(24-25-23(27)29)14-16-8-10-26(11-9-16)22(28)19-13-17-6-7-18(19)12-17/h2-7,16-19H,8-14H2,1H3,(H,25,29)
InChIKeyBWWGFWQQRURGSL-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.86
Rot. Bonds4

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

3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91628745) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91628745
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1-n1c(CC2CCN(C(=O)C3CC4C=CC3C4)CC2)n[nH]c1=O
InChIInChI=1S/C23H28N4O2/c1-15-4-2-3-5-20(15)27-21(24-25-23(27)29)14-16-8-10-26(11-9-16)22(28)19-13-17-6-7-18(19)12-17/h2-7,16-19H,8-14H2,1H3,(H,25,29)
InChIKeyBWWGFWQQRURGSL-UHFFFAOYSA-N
XLogP2.86
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.86
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-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91628745) is 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccccc1-n1c(CC2CCN(C(=O)C3CC4C=CC3C4)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BWWGFWQQRURGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-4-2-3-5-20(15)27-21(24-25-23(27)29)14-16-8-10-26(11-9-16)22(28)19-13-17-6-7-18(19)12-17/h2-7,16-19H,8-14H2,1H3,(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-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 392.50 g/mol, XLogP of 2.86, 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-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).