4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one

C19H24N6O2 — CID 95212980

IUPAC4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(Cc2noc(-c3ccc(C)cc3)n2)c1=O
InChIInChI=1S/C19H24N6O2/c1-3-24-17(15-5-4-10-20-11-15)22-25(19(24)26)12-16-21-18(27-23-16)14-8-6-13(2)7-9-14/h6-9,15,20H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKeyMJEFFAXJNUQJBJ-OAHLLOKOSA-N
MW368.44 g/mol
LogP1.94
Rot. Bonds5

About 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one

4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95212980) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95212980
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(Cc2noc(-c3ccc(C)cc3)n2)c1=O
InChIInChI=1S/C19H24N6O2/c1-3-24-17(15-5-4-10-20-11-15)22-25(19(24)26)12-16-21-18(27-23-16)14-8-6-13(2)7-9-14/h6-9,15,20H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKeyMJEFFAXJNUQJBJ-OAHLLOKOSA-N
XLogP1.94
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95212980) is 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCNC2)nn(Cc2noc(-c3ccc(C)cc3)n2)c1=O.
What is the InChIKey of 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is MJEFFAXJNUQJBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-3-24-17(15-5-4-10-20-11-15)22-25(19(24)26)12-16-21-18(27-23-16)14-8-6-13(2)7-9-14/h6-9,15,20H,3-5,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 368.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95212980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).