2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

C15H10F4N4O2 — CID 20798654

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESC#CC(C)Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H10F4N4O2/c1-4-8(2)25-12-6-11(10(16)5-9(12)7-20)23-14(24)22(3)13(21-23)15(17,18)19/h1,5-6,8H,2-3H3
InChIKeyFBRJRLRSWAJHMZ-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.00
Rot. Bonds3

About 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 20798654) has the molecular formula C15H10F4N4O2 and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID20798654
Molecular FormulaC15H10F4N4O2
Molecular Weight354.26 g/mol
Exact Mass354.07
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESC#CC(C)Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H10F4N4O2/c1-4-8(2)25-12-6-11(10(16)5-9(12)7-20)23-14(24)22(3)13(21-23)15(17,18)19/h1,5-6,8H,2-3H3
InChIKeyFBRJRLRSWAJHMZ-UHFFFAOYSA-N
XLogP2.00
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
5-Fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 15217767
5-Fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-ynoxybenzonitrile
CID 15346482
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
CID 15509937
6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile
CID 15509938
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (CID 20798654) is 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is C#CC(C)Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is FBRJRLRSWAJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O2/c1-4-8(2)25-12-6-11(10(16)5-9(12)7-20)23-14(24)22(3)13(21-23)15(17,18)19/h1,5-6,8H,2-3H3.
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 354.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 20798654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).