4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one

C21H27N5O5 — CID 121115800

IUPAC4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H27N5O5/c1-31-12-11-24-21(28)25(17-8-9-17)20(22-24)16-3-2-10-23(14-16)19(27)13-15-4-6-18(7-5-15)26(29)30/h4-7,16-17H,2-3,8-14H2,1H3
InChIKeyZGYJMEGFNSRMSN-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.88
Rot. Bonds8

About 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 121115800) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID121115800
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H27N5O5/c1-31-12-11-24-21(28)25(17-8-9-17)20(22-24)16-3-2-10-23(14-16)19(27)13-15-4-6-18(7-5-15)26(29)30/h4-7,16-17H,2-3,8-14H2,1H3
InChIKeyZGYJMEGFNSRMSN-UHFFFAOYSA-N
XLogP1.88
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115843
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115211
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(4-methyl-3-nitrobenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115761
4-cyclopropyl-2-(2-methoxyethyl)-5-(1-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115762
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
4-cyclopropyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115706
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 121115933
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
5-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115781
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one (CID 121115800) is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is ZGYJMEGFNSRMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-31-12-11-24-21(28)25(17-8-9-17)20(22-24)16-3-2-10-23(14-16)19(27)13-15-4-6-18(7-5-15)26(29)30/h4-7,16-17H,2-3,8-14H2,1H3.
What are the key properties of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 429.48 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).