4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one

C24H26N4O3 — CID 90540607

IUPAC4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C24H26N4O3/c1-26-24(30)28(18-11-12-18)22(25-26)17-13-15-27(16-14-17)23(29)20-9-5-6-10-21(20)31-19-7-3-2-4-8-19/h2-10,17-18H,11-16H2,1H3
InChIKeyIKZAVJKVNUFYJD-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.73
Rot. Bonds5

About 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540607) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540607
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C24H26N4O3/c1-26-24(30)28(18-11-12-18)22(25-26)17-13-15-27(16-14-17)23(29)20-9-5-6-10-21(20)31-19-7-3-2-4-8-19/h2-10,17-18H,11-16H2,1H3
InChIKeyIKZAVJKVNUFYJD-UHFFFAOYSA-N
XLogP3.73
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540607) is 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is IKZAVJKVNUFYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-26-24(30)28(18-11-12-18)22(25-26)17-13-15-27(16-14-17)23(29)20-9-5-6-10-21(20)31-19-7-3-2-4-8-19/h2-10,17-18H,11-16H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 418.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).