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

C21H24N4O4 — CID 90541265

IUPAC2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)nn(C)c1=O
InChIInChI=1S/C21H24N4O4/c1-13(2)25-19(22-23(3)21(25)28)14-7-6-10-24(12-14)20(27)18-11-16(26)15-8-4-5-9-17(15)29-18/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3
InChIKeyRPBMTUGVNJRLGW-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.29
Rot. Bonds3

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

2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541265) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541265
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)nn(C)c1=O
InChIInChI=1S/C21H24N4O4/c1-13(2)25-19(22-23(3)21(25)28)14-7-6-10-24(12-14)20(27)18-11-16(26)15-8-4-5-9-17(15)29-18/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3
InChIKeyRPBMTUGVNJRLGW-UHFFFAOYSA-N
XLogP2.29
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541265) is 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is RPBMTUGVNJRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13(2)25-19(22-23(3)21(25)28)14-7-6-10-24(12-14)20(27)18-11-16(26)15-8-4-5-9-17(15)29-18/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3.
What are the key properties of 2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 396.45 g/mol, XLogP of 2.29, 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-(4-oxochromene-2-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).