N-(4-phenylbutyl)benzotriazole-1-carboxamide

C17H18N4O — CID 86663116

IUPACN-(4-phenylbutyl)benzotriazole-1-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O/c22-17(21-16-12-5-4-11-15(16)19-20-21)18-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2,(H,18,22)
InChIKeyCTNBTFDBXVKBMO-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.01
Rot. Bonds5

About N-(4-phenylbutyl)benzotriazole-1-carboxamide

N-(4-phenylbutyl)benzotriazole-1-carboxamide (PubChem CID 86663116) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(4-phenylbutyl)benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutyl)benzotriazole-1-carboxamide
PubChem CID86663116
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-(4-phenylbutyl)benzotriazole-1-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O/c22-17(21-16-12-5-4-11-15(16)19-20-21)18-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2,(H,18,22)
InChIKeyCTNBTFDBXVKBMO-UHFFFAOYSA-N
XLogP3.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-phenylbutyl)benzotriazole-1-carboxamide?
The IUPAC name of N-(4-phenylbutyl)benzotriazole-1-carboxamide (CID 86663116) is N-(4-phenylbutyl)benzotriazole-1-carboxamide.
What is the SMILES notation for N-(4-phenylbutyl)benzotriazole-1-carboxamide?
The canonical SMILES for N-(4-phenylbutyl)benzotriazole-1-carboxamide is O=C(NCCCCc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of N-(4-phenylbutyl)benzotriazole-1-carboxamide?
The InChIKey is CTNBTFDBXVKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c22-17(21-16-12-5-4-11-15(16)19-20-21)18-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2,(H,18,22).
What are the key properties of N-(4-phenylbutyl)benzotriazole-1-carboxamide?
N-(4-phenylbutyl)benzotriazole-1-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)benzotriazole-1-carboxamide is sourced from PubChem (CID 86663116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).