[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C22H28FN4S+ — CID 7249823

IUPAC[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC(C)c1ccc(CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN4S/c1-15(2)18-8-6-17(7-9-18)14-28-22-25-24-21(16(3)26(4)5)27(22)20-12-10-19(23)11-13-20/h6-13,15-16H,14H2,1-5H3/p+1/t16-/m0/s1
InChIKeyZQMBOXZNNFWCRN-INIZCTEOSA-O
MW399.56 g/mol
LogP4.03
Rot. Bonds7

About [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7249823) has the molecular formula C22H28FN4S+ and a molecular weight of 399.56 g/mol. Its IUPAC name is [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7249823
Molecular FormulaC22H28FN4S+
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC(C)c1ccc(CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN4S/c1-15(2)18-8-6-17(7-9-18)14-28-22-25-24-21(16(3)26(4)5)27(22)20-12-10-19(23)11-13-20/h6-13,15-16H,14H2,1-5H3/p+1/t16-/m0/s1
InChIKeyZQMBOXZNNFWCRN-INIZCTEOSA-O
XLogP4.03
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257008
[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249782
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7256970
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249522
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
CID 162655469
[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249496
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249683
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128574
[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249538
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7249823) is [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is CC(C)c1ccc(CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is ZQMBOXZNNFWCRN-INIZCTEOSA-O. The full InChI is InChI=1S/C22H27FN4S/c1-15(2)18-8-6-17(7-9-18)14-28-22-25-24-21(16(3)26(4)5)27(22)20-12-10-19(23)11-13-20/h6-13,15-16H,14H2,1-5H3/p+1/t16-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 399.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7249823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).