tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate

C18H24N6O4 — CID 55859902

IUPACtert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C18H24N6O4/c1-18(2,3)28-17(25)22-9-7-21(8-10-22)13-23-12-19-16(20-23)14-5-4-6-15(11-14)24(26)27/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyZOXMRHWYOQAROR-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 55859902) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
PubChem CID55859902
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Nametert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C18H24N6O4/c1-18(2,3)28-17(25)22-9-7-21(8-10-22)13-23-12-19-16(20-23)14-5-4-6-15(11-14)24(26)27/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyZOXMRHWYOQAROR-UHFFFAOYSA-N
XLogP2.36
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.36
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'}

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Related Compounds

tert-butyl 4-[[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773227
1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
CID 60524272
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (CID 55859902) is tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ZOXMRHWYOQAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-18(2,3)28-17(25)22-9-7-21(8-10-22)13-23-12-19-16(20-23)14-5-4-6-15(11-14)24(26)27/h4-6,11-12H,7-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 55859902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).