2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one

C19H24N6O — CID 95525110

IUPAC2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1cncc1Cn1nc([C@@H]2CCCNC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H24N6O/c1-2-23-14-21-12-17(23)13-24-19(26)25(16-8-4-3-5-9-16)18(22-24)15-7-6-10-20-11-15/h3-5,8-9,12,14-15,20H,2,6-7,10-11,13H2,1H3/t15-/m1/s1
InChIKeyJDRWPQDGTPWQEE-OAHLLOKOSA-N
MW352.44 g/mol
LogP1.77
Rot. Bonds5

About 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one

2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95525110) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95525110
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1cncc1Cn1nc([C@@H]2CCCNC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H24N6O/c1-2-23-14-21-12-17(23)13-24-19(26)25(16-8-4-3-5-9-16)18(22-24)15-7-6-10-20-11-15/h3-5,8-9,12,14-15,20H,2,6-7,10-11,13H2,1H3/t15-/m1/s1
InChIKeyJDRWPQDGTPWQEE-OAHLLOKOSA-N
XLogP1.77
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95525110) is 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is CCn1cncc1Cn1nc([C@@H]2CCCNC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is JDRWPQDGTPWQEE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N6O/c1-2-23-14-21-12-17(23)13-24-19(26)25(16-8-4-3-5-9-16)18(22-24)15-7-6-10-20-11-15/h3-5,8-9,12,14-15,20H,2,6-7,10-11,13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 352.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95525110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).