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

C15H12F4N4OS — CID 139942808

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile
SMILESC#CC(C)Oc1cc(N2NC(C(F)(F)F)N(C)C2=S)c(F)cc1C#N
InChIInChI=1S/C15H12F4N4OS/c1-4-8(2)24-12-6-11(10(16)5-9(12)7-20)23-14(25)22(3)13(21-23)15(17,18)19/h1,5-6,8,13,21H,2-3H3
InChIKeyHTNJTFCNNPTHIR-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.53
Rot. Bonds3

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

2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile (PubChem CID 139942808) has the molecular formula C15H12F4N4OS and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile
PubChem CID139942808
Molecular FormulaC15H12F4N4OS
Molecular Weight372.35 g/mol
Exact Mass372.07
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile
SMILESC#CC(C)Oc1cc(N2NC(C(F)(F)F)N(C)C2=S)c(F)cc1C#N
InChIInChI=1S/C15H12F4N4OS/c1-4-8(2)24-12-6-11(10(16)5-9(12)7-20)23-14(25)22(3)13(21-23)15(17,18)19/h1,5-6,8,13,21H,2-3H3
InChIKeyHTNJTFCNNPTHIR-UHFFFAOYSA-N
XLogP2.53
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile (CID 139942808) is 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile is C#CC(C)Oc1cc(N2NC(C(F)(F)F)N(C)C2=S)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile?
The InChIKey is HTNJTFCNNPTHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4OS/c1-4-8(2)24-12-6-11(10(16)5-9(12)7-20)23-14(25)22(3)13(21-23)15(17,18)19/h1,5-6,8,13,21H,2-3H3.
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile has a molecular weight of 372.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile is sourced from PubChem (CID 139942808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).