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

C20H15F3N4O2 — CID 90575768

IUPAC2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)15-7-6-10-17(13-15)29-12-5-4-11-24-19(28)18-14-25-27(26-18)16-8-2-1-3-9-16/h1-3,6-10,13-14H,11-12H2,(H,24,28)
InChIKeyCTXJWXGIZBJZIG-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.10
Rot. Bonds5

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

2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide (PubChem CID 90575768) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
PubChem CID90575768
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)15-7-6-10-17(13-15)29-12-5-4-11-24-19(28)18-14-25-27(26-18)16-8-2-1-3-9-16/h1-3,6-10,13-14H,11-12H2,(H,24,28)
InChIKeyCTXJWXGIZBJZIG-UHFFFAOYSA-N
XLogP3.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-phenyltriazole-4-carboxamide
CID 71803062
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
CID 90575932
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide (CID 90575768) is 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
The InChIKey is CTXJWXGIZBJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)15-7-6-10-17(13-15)29-12-5-4-11-24-19(28)18-14-25-27(26-18)16-8-2-1-3-9-16/h1-3,6-10,13-14H,11-12H2,(H,24,28).
What are the key properties of 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide?
2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide is sourced from PubChem (CID 90575768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).