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

C24H22N4O4 — CID 71793196

IUPAC2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H22N4O4/c1-26-24(31)28(18-10-3-2-4-11-18)21(25-26)17-9-7-13-27(15-17)22(29)19-14-16-8-5-6-12-20(16)32-23(19)30/h2-6,8,10-12,14,17H,7,9,13,15H2,1H3
InChIKeyJCARYJCJSSGSLG-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.70
Rot. Bonds3

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

2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 71793196) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID71793196
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H22N4O4/c1-26-24(31)28(18-10-3-2-4-11-18)21(25-26)17-9-7-13-27(15-17)22(29)19-14-16-8-5-6-12-20(16)32-23(19)30/h2-6,8,10-12,14,17H,7,9,13,15H2,1H3
InChIKeyJCARYJCJSSGSLG-UHFFFAOYSA-N
XLogP2.70
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one (CID 71793196) is 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is JCARYJCJSSGSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-26-24(31)28(18-10-3-2-4-11-18)21(25-26)17-9-7-13-27(15-17)22(29)19-14-16-8-5-6-12-20(16)32-23(19)30/h2-6,8,10-12,14,17H,7,9,13,15H2,1H3.
What are the key properties of 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 430.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71793196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).