3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile

C21H19FN6S — CID 25329237

IUPAC3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile
SMILESN#CCCN(CCC#N)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S
InChIInChI=1S/C21H19FN6S/c22-18-8-10-19(11-9-18)28-20(17-6-2-1-3-7-17)25-27(21(28)29)16-26(14-4-12-23)15-5-13-24/h1-3,6-11H,4-5,14-16H2
InChIKeyBPBVIMJKLCVICK-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.30
Rot. Bonds8

About 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile

3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile (PubChem CID 25329237) has the molecular formula C21H19FN6S and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile
PubChem CID25329237
Molecular FormulaC21H19FN6S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Name3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile
SMILESN#CCCN(CCC#N)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S
InChIInChI=1S/C21H19FN6S/c22-18-8-10-19(11-9-18)28-20(17-6-2-1-3-7-17)25-27(21(28)29)16-26(14-4-12-23)15-5-13-24/h1-3,6-11H,4-5,14-16H2
InChIKeyBPBVIMJKLCVICK-UHFFFAOYSA-N
XLogP4.30
TPSA73.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile (CID 25329237) is 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile is N#CCCN(CCC#N)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S.
What is the InChIKey of 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile?
The InChIKey is BPBVIMJKLCVICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6S/c22-18-8-10-19(11-9-18)28-20(17-6-2-1-3-7-17)25-27(21(28)29)16-26(14-4-12-23)15-5-13-24/h1-3,6-11H,4-5,14-16H2.
What are the key properties of 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile?
3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile has a molecular weight of 406.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 25329237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).