2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C17H13FN4S — CID 51140833

IUPAC2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C17H13FN4S/c1-12(11-19)23-17-21-20-16(13-7-9-14(18)10-8-13)22(17)15-5-3-2-4-6-15/h2-10,12H,1H3
InChIKeyBBUGVKUEVOCHJV-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.08
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 51140833) has the molecular formula C17H13FN4S and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID51140833
Molecular FormulaC17H13FN4S
Molecular Weight324.38 g/mol
Exact Mass324.08
IUPAC Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C17H13FN4S/c1-12(11-19)23-17-21-20-16(13-7-9-14(18)10-8-13)22(17)15-5-3-2-4-6-15/h2-10,12H,1H3
InChIKeyBBUGVKUEVOCHJV-UHFFFAOYSA-N
XLogP4.08
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
3-(4-fluorophenyl)-4-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58068634
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4,5-bis(4-methylphenyl)-1,2,4-triazole
CID 7274704
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78763487
N-(1-cyanopropan-2-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 56523570
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 112782824
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78589506

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 51140833) is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is BBUGVKUEVOCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S/c1-12(11-19)23-17-21-20-16(13-7-9-14(18)10-8-13)22(17)15-5-3-2-4-6-15/h2-10,12H,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 324.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 51140833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).