2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile

C12H12FN5OS — CID 22955929

IUPAC2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
SMILESCCNc1cc(-n2c(=O)[nH]n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C12H12FN5OS/c1-3-15-9-5-10(8(13)4-7(9)6-14)18-11(19)16-17(2)12(18)20/h4-5,15H,3H2,1-2H3,(H,16,19)
InChIKeyRLPDZKMRSQFGLF-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.68
Rot. Bonds3

About 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile

2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile (PubChem CID 22955929) has the molecular formula C12H12FN5OS and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
PubChem CID22955929
Molecular FormulaC12H12FN5OS
Molecular Weight293.33 g/mol
Exact Mass293.07
IUPAC Name2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
SMILESCCNc1cc(-n2c(=O)[nH]n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C12H12FN5OS/c1-3-15-9-5-10(8(13)4-7(9)6-14)18-11(19)16-17(2)12(18)20/h4-5,15H,3H2,1-2H3,(H,16,19)
InChIKeyRLPDZKMRSQFGLF-UHFFFAOYSA-N
XLogP1.68
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
The IUPAC name of 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile (CID 22955929) is 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile.
What is the SMILES notation for 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
The canonical SMILES for 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile is CCNc1cc(-n2c(=O)[nH]n(C)c2=S)c(F)cc1C#N.
What is the InChIKey of 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
The InChIKey is RLPDZKMRSQFGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5OS/c1-3-15-9-5-10(8(13)4-7(9)6-14)18-11(19)16-17(2)12(18)20/h4-5,15H,3H2,1-2H3,(H,16,19).
What are the key properties of 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile has a molecular weight of 293.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile is sourced from PubChem (CID 22955929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).