N-butyl-2H-benzotriazole-5-carboxamide

C11H14N4O — CID 24563940

IUPACN-butyl-2H-benzotriazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H14N4O/c1-2-3-6-12-11(16)8-4-5-9-10(7-8)14-15-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,16)(H,13,14,15)
InChIKeyBBJMYSKOVFYOIQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.49
Rot. Bonds4

About N-butyl-2H-benzotriazole-5-carboxamide

N-butyl-2H-benzotriazole-5-carboxamide (PubChem CID 24563940) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is N-butyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2H-benzotriazole-5-carboxamide
PubChem CID24563940
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC NameN-butyl-2H-benzotriazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H14N4O/c1-2-3-6-12-11(16)8-4-5-9-10(7-8)14-15-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,16)(H,13,14,15)
InChIKeyBBJMYSKOVFYOIQ-UHFFFAOYSA-N
XLogP1.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-butyl-2H-benzotriazole-5-carboxamide (CID 24563940) is N-butyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-butyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-butyl-2H-benzotriazole-5-carboxamide is CCCCNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-butyl-2H-benzotriazole-5-carboxamide?
The InChIKey is BBJMYSKOVFYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-3-6-12-11(16)8-4-5-9-10(7-8)14-15-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,16)(H,13,14,15).
What are the key properties of N-butyl-2H-benzotriazole-5-carboxamide?
N-butyl-2H-benzotriazole-5-carboxamide has a molecular weight of 218.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 24563940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).