1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide

C15H13F3N4O2 — CID 71803038

IUPAC1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C15H13F3N4O2/c1-22-10-13(20-21-22)14(23)19-7-2-3-8-24-12-6-4-5-11(9-12)15(16,17)18/h4-6,9-10H,7-8H2,1H3,(H,19,23)
InChIKeyJJHQTWZWAUBRSH-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.65
Rot. Bonds4

About 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide

1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide (PubChem CID 71803038) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
PubChem CID71803038
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C15H13F3N4O2/c1-22-10-13(20-21-22)14(23)19-7-2-3-8-24-12-6-4-5-11(9-12)15(16,17)18/h4-6,9-10H,7-8H2,1H3,(H,19,23)
InChIKeyJJHQTWZWAUBRSH-UHFFFAOYSA-N
XLogP1.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide (CID 71803038) is 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide is Cn1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
The InChIKey is JJHQTWZWAUBRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-22-10-13(20-21-22)14(23)19-7-2-3-8-24-12-6-4-5-11(9-12)15(16,17)18/h4-6,9-10H,7-8H2,1H3,(H,19,23).
What are the key properties of 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide has a molecular weight of 338.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide is sourced from PubChem (CID 71803038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).