tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate

C13H22N6O3 — CID 51050304

IUPACtert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(=O)NN)nn2)CC1
InChIInChI=1S/C13H22N6O3/c1-13(2,3)22-12(21)18-6-4-9(5-7-18)19-8-10(16-17-19)11(20)15-14/h8-9H,4-7,14H2,1-3H3,(H,15,20)
InChIKeyKVUZOLRXPRAMBO-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.45
Rot. Bonds2

About tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 51050304) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID51050304
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Nametert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(=O)NN)nn2)CC1
InChIInChI=1S/C13H22N6O3/c1-13(2,3)22-12(21)18-6-4-9(5-7-18)19-8-10(16-17-19)11(20)15-14/h8-9H,4-7,14H2,1-3H3,(H,15,20)
InChIKeyKVUZOLRXPRAMBO-UHFFFAOYSA-N
XLogP0.45
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate (CID 51050304) is tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)NN)nn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KVUZOLRXPRAMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-13(2,3)22-12(21)18-6-4-9(5-7-18)19-8-10(16-17-19)11(20)15-14/h8-9H,4-7,14H2,1-3H3,(H,15,20).
What are the key properties of tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 51050304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).