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

C17H12F2N4S — CID 7225185

IUPAC(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4S/c1-11(10-20)24-17-22-21-16(12-2-4-13(18)5-3-12)23(17)15-8-6-14(19)7-9-15/h2-9,11H,1H3
InChIKeyDJNLHLDOJIMBEH-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.22
Rot. Bonds4

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

(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7225185) has the molecular formula C17H12F2N4S and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7225185
Molecular FormulaC17H12F2N4S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12F2N4S/c1-11(10-20)24-17-22-21-16(12-2-4-13(18)5-3-12)23(17)15-8-6-14(19)7-9-15/h2-9,11H,1H3
InChIKeyDJNLHLDOJIMBEH-UHFFFAOYSA-N
XLogP4.22
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4,5-bis(4-methylphenyl)-1,2,4-triazole
CID 7274704
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78763487
(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
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42886805
(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9140761
3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863008
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863010
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7252255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7225185) is (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is DJNLHLDOJIMBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4S/c1-11(10-20)24-17-22-21-16(12-2-4-13(18)5-3-12)23(17)15-8-6-14(19)7-9-15/h2-9,11H,1H3.
What are the key properties of (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 342.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7225185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).