5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide

C13H12N4O3 — CID 169403412

IUPAC5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide
SMILESC#CCOc1ccc(OC)cc1-c1n[nH]nc1C(N)=O
InChIInChI=1S/C13H12N4O3/c1-3-6-20-10-5-4-8(19-2)7-9(10)11-12(13(14)18)16-17-15-11/h1,4-5,7H,6H2,2H3,(H2,14,18)(H,15,16,17)
InChIKeyTXCGBBDSRUGPSX-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.59
Rot. Bonds5

About 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide

5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 169403412) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide
PubChem CID169403412
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide
SMILESC#CCOc1ccc(OC)cc1-c1n[nH]nc1C(N)=O
InChIInChI=1S/C13H12N4O3/c1-3-6-20-10-5-4-8(19-2)7-9(10)11-12(13(14)18)16-17-15-11/h1,4-5,7H,6H2,2H3,(H2,14,18)(H,15,16,17)
InChIKeyTXCGBBDSRUGPSX-UHFFFAOYSA-N
XLogP0.59
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-prop-2-ynoxybenzamide
CID 75485081
5-[5-chloro-2-[(3-methoxyphenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403348
5-(5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402198
5-(5-ethoxy-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169403137
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-[4-(3-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402846
5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169402280
5-[5-fluoro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403613
5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403928
5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403034
5-(2,6-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402103
2-amino-4-(5-methoxy-2-prop-2-ynoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394443

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide (CID 169403412) is 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide is C#CCOc1ccc(OC)cc1-c1n[nH]nc1C(N)=O.
What is the InChIKey of 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is TXCGBBDSRUGPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-3-6-20-10-5-4-8(19-2)7-9(10)11-12(13(14)18)16-17-15-11/h1,4-5,7H,6H2,2H3,(H2,14,18)(H,15,16,17).
What are the key properties of 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide?
5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 272.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2-prop-2-ynoxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).