4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

C13H15N5O3 — CID 81482016

IUPAC4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCCN2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N5O3/c19-13-16-15-12(11-3-1-2-8-14-11)17(13)9-4-6-10(7-5-9)18(20)21/h4-7,11,14H,1-3,8H2,(H,16,19)
InChIKeyPXKKTAXIVVKCJN-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.28
Rot. Bonds3

About 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81482016) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81482016
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCCN2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N5O3/c19-13-16-15-12(11-3-1-2-8-14-11)17(13)9-4-6-10(7-5-9)18(20)21/h4-7,11,14H,1-3,8H2,(H,16,19)
InChIKeyPXKKTAXIVVKCJN-UHFFFAOYSA-N
XLogP1.28
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (CID 81482016) is 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCCN2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PXKKTAXIVVKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c19-13-16-15-12(11-3-1-2-8-14-11)17(13)9-4-6-10(7-5-9)18(20)21/h4-7,11,14H,1-3,8H2,(H,16,19).
What are the key properties of 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 289.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81482016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).