1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole

C11H11N5O2 — CID 113384284

IUPAC1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2ncn(C3CNC3)n2)c1
InChIInChI=1S/C11H11N5O2/c17-16(18)9-3-1-2-8(4-9)11-13-7-15(14-11)10-5-12-6-10/h1-4,7,10,12H,5-6H2
InChIKeyWTWGXPBUFDXYFK-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.00
Rot. Bonds3

About 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole

1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 113384284) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
PubChem CID113384284
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2ncn(C3CNC3)n2)c1
InChIInChI=1S/C11H11N5O2/c17-16(18)9-3-1-2-8(4-9)11-13-7-15(14-11)10-5-12-6-10/h1-4,7,10,12H,5-6H2
InChIKeyWTWGXPBUFDXYFK-UHFFFAOYSA-N
XLogP1.00
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
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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Related Compounds

2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94555682
1-(azetidin-3-yl)-3-nitropyrazole
CID 62783890
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-cyclohexyl-3-(3-nitrophenyl)pyrazol-4-amine
CID 83208290
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole (CID 113384284) is 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2ncn(C3CNC3)n2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is WTWGXPBUFDXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c17-16(18)9-3-1-2-8(4-9)11-13-7-15(14-11)10-5-12-6-10/h1-4,7,10,12H,5-6H2.
What are the key properties of 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole?
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 245.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 113384284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).