[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C21H25FN5OS+ — CID 2127461

IUPAC[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN5OS/c1-14-5-9-17(10-6-14)23-19(28)13-29-21-25-24-20(15(2)26(3)4)27(21)18-11-7-16(22)8-12-18/h5-12,15H,13H2,1-4H3,(H,23,28)/p+1/t15-/m1/s1
InChIKeyPFRGENWOXOEXTB-OAHLLOKOSA-O
MW414.53 g/mol
LogP2.65
Rot. Bonds7

About [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 2127461) has the molecular formula C21H25FN5OS+ and a molecular weight of 414.53 g/mol. Its IUPAC name is [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID2127461
Molecular FormulaC21H25FN5OS+
Molecular Weight414.53 g/mol
Exact Mass414.18
IUPAC Name[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN5OS/c1-14-5-9-17(10-6-14)23-19(28)13-29-21-25-24-20(15(2)26(3)4)27(21)18-11-7-16(22)8-12-18/h5-12,15H,13H2,1-4H3,(H,23,28)/p+1/t15-/m1/s1
InChIKeyPFRGENWOXOEXTB-OAHLLOKOSA-O
XLogP2.65
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249496
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
[(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
[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704
[(1R)-1-[5-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128578
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
N-(3,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005550
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4233598
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2517981

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 2127461) is [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is Cc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is PFRGENWOXOEXTB-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H24FN5OS/c1-14-5-9-17(10-6-14)23-19(28)13-29-21-25-24-20(15(2)26(3)4)27(21)18-11-7-16(22)8-12-18/h5-12,15H,13H2,1-4H3,(H,23,28)/p+1/t15-/m1/s1.
What are the key properties of [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 414.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 2127461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).