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

C20H27N5O3 — CID 121117990

IUPAC4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C20H27N5O3/c1-22-20(26)24(17-4-2-3-5-17)19(21-22)16-10-12-23(13-11-16)14-15-6-8-18(9-7-15)25(27)28/h6-9,16-17H,2-5,10-14H2,1H3
InChIKeyDBQKPWDPEVOYSZ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.98
Rot. Bonds5

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

4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121117990) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121117990
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C20H27N5O3/c1-22-20(26)24(17-4-2-3-5-17)19(21-22)16-10-12-23(13-11-16)14-15-6-8-18(9-7-15)25(27)28/h6-9,16-17H,2-5,10-14H2,1H3
InChIKeyDBQKPWDPEVOYSZ-UHFFFAOYSA-N
XLogP2.98
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one
CID 172967923
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 121118008
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115800
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
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90542901
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
4-cyclopropyl-2-methyl-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90542899
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121117990) is 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is DBQKPWDPEVOYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-22-20(26)24(17-4-2-3-5-17)19(21-22)16-10-12-23(13-11-16)14-15-6-8-18(9-7-15)25(27)28/h6-9,16-17H,2-5,10-14H2,1H3.
What are the key properties of 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 385.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121117990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).