N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide

C11H16N4O2 — CID 166244619

IUPACN-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
SMILESO=C(NOC1CCC1)C1CCCc2n[nH]nc21
InChIInChI=1S/C11H16N4O2/c16-11(14-17-7-3-1-4-7)8-5-2-6-9-10(8)13-15-12-9/h7-8H,1-6H2,(H,14,16)(H,12,13,15)
InChIKeyZOEFXXMRXYSEKP-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.82
Rot. Bonds3

About N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide

N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide (PubChem CID 166244619) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
PubChem CID166244619
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC NameN-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
SMILESO=C(NOC1CCC1)C1CCCc2n[nH]nc21
InChIInChI=1S/C11H16N4O2/c16-11(14-17-7-3-1-4-7)8-5-2-6-9-10(8)13-15-12-9/h7-8H,1-6H2,(H,14,16)(H,12,13,15)
InChIKeyZOEFXXMRXYSEKP-UHFFFAOYSA-N
XLogP0.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
The IUPAC name of N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide (CID 166244619) is N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
The canonical SMILES for N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide is O=C(NOC1CCC1)C1CCCc2n[nH]nc21.
What is the InChIKey of N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
The InChIKey is ZOEFXXMRXYSEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-11(14-17-7-3-1-4-7)8-5-2-6-9-10(8)13-15-12-9/h7-8H,1-6H2,(H,14,16)(H,12,13,15).
What are the key properties of N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide?
N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 166244619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).