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

C18H22ClN5O4 — CID 90541193

IUPAC5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])C2)nn(C)c1=O
InChIInChI=1S/C18H22ClN5O4/c1-11(2)23-16(20-21(3)18(23)26)12-5-4-8-22(10-12)17(25)14-9-13(19)6-7-15(14)24(27)28/h6-7,9,11-12H,4-5,8,10H2,1-3H3
InChIKeyPHVOIEJSPYNUMN-UHFFFAOYSA-N
MW407.86 g/mol
LogP2.74
Rot. Bonds4

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

5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541193) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541193
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])C2)nn(C)c1=O
InChIInChI=1S/C18H22ClN5O4/c1-11(2)23-16(20-21(3)18(23)26)12-5-4-8-22(10-12)17(25)14-9-13(19)6-7-15(14)24(27)28/h6-7,9,11-12H,4-5,8,10H2,1-3H3
InChIKeyPHVOIEJSPYNUMN-UHFFFAOYSA-N
XLogP2.74
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541193) is 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])C2)nn(C)c1=O.
What is the InChIKey of 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is PHVOIEJSPYNUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-11(2)23-16(20-21(3)18(23)26)12-5-4-8-22(10-12)17(25)14-9-13(19)6-7-15(14)24(27)28/h6-7,9,11-12H,4-5,8,10H2,1-3H3.
What are the key properties of 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 407.86 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).