4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

C20H24N4O3 — CID 95222447

IUPAC4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(Cc3coc4ccc(C)cc4c3=O)C2)n[nH]c1=O
InChIInChI=1S/C20H24N4O3/c1-3-24-19(21-22-20(24)26)14-5-4-8-23(10-14)11-15-12-27-17-7-6-13(2)9-16(17)18(15)25/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3,(H,22,26)/t14-/m1/s1
InChIKeyOTIURKCXALHTIS-CQSZACIVSA-N
MW368.44 g/mol
LogP2.39
Rot. Bonds4

About 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95222447) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95222447
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(Cc3coc4ccc(C)cc4c3=O)C2)n[nH]c1=O
InChIInChI=1S/C20H24N4O3/c1-3-24-19(21-22-20(24)26)14-5-4-8-23(10-14)11-15-12-27-17-7-6-13(2)9-16(17)18(15)25/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3,(H,22,26)/t14-/m1/s1
InChIKeyOTIURKCXALHTIS-CQSZACIVSA-N
XLogP2.39
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95222447) is 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2CCCN(Cc3coc4ccc(C)cc4c3=O)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is OTIURKCXALHTIS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-24-19(21-22-20(24)26)14-5-4-8-23(10-14)11-15-12-27-17-7-6-13(2)9-16(17)18(15)25/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3,(H,22,26)/t14-/m1/s1.
What are the key properties of 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 368.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95222447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).