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

C21H28N4O2 — CID 90540707

IUPAC4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CCCc3ccccc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H28N4O2/c1-23-21(27)25(18-10-11-18)20(22-23)17-12-14-24(15-13-17)19(26)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3
InChIKeyZQCNDVCARQCABO-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.65
Rot. Bonds6

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

4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540707) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540707
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CCCc3ccccc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H28N4O2/c1-23-21(27)25(18-10-11-18)20(22-23)17-12-14-24(15-13-17)19(26)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3
InChIKeyZQCNDVCARQCABO-UHFFFAOYSA-N
XLogP2.65
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-cyclopropyl-2-methyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540706
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 90540603
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540662
4-cyclopentyl-5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121114929
ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
CID 121114843
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 71784766
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 90542997

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540707) is 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)CCCc3ccccc3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is ZQCNDVCARQCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-21(27)25(18-10-11-18)20(22-23)17-12-14-24(15-13-17)19(26)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 368.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).