N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide

C20H16N4O4 — CID 71803062

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O4/c25-20(17-13-22-24(23-17)15-6-2-1-3-7-15)21-10-4-5-11-26-16-8-9-18-19(12-16)28-14-27-18/h1-3,6-9,12-13H,10-11,14H2,(H,21,25)
InChIKeyOWYPLJPGUSODPJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.81
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide (PubChem CID 71803062) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide
PubChem CID71803062
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O4/c25-20(17-13-22-24(23-17)15-6-2-1-3-7-15)21-10-4-5-11-26-16-8-9-18-19(12-16)28-14-27-18/h1-3,6-9,12-13H,10-11,14H2,(H,21,25)
InChIKeyOWYPLJPGUSODPJ-UHFFFAOYSA-N
XLogP1.81
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
CID 90575768
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90576179
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097
N-[(4-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 9400525

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide (CID 71803062) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide is O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is OWYPLJPGUSODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c25-20(17-13-22-24(23-17)15-6-2-1-3-7-15)21-10-4-5-11-26-16-8-9-18-19(12-16)28-14-27-18/h1-3,6-9,12-13H,10-11,14H2,(H,21,25).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 376.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 71803062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).