[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C24H31FN5OS+ — CID 2128574

IUPAC[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FN5OS/c1-6-16(2)18-7-11-20(12-8-18)26-22(31)15-32-24-28-27-23(17(3)29(4)5)30(24)21-13-9-19(25)10-14-21/h7-14,16-17H,6,15H2,1-5H3,(H,26,31)/p+1/t16-,17-/m0/s1
InChIKeyRGSZXFQBSGVXAD-IRXDYDNUSA-O
MW456.61 g/mol
LogP3.86
Rot. Bonds9

About [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 2128574) has the molecular formula C24H31FN5OS+ and a molecular weight of 456.61 g/mol. Its IUPAC name is [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID2128574
Molecular FormulaC24H31FN5OS+
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30FN5OS/c1-6-16(2)18-7-11-20(12-8-18)26-22(31)15-32-24-28-27-23(17(3)29(4)5)30(24)21-13-9-19(25)10-14-21/h7-14,16-17H,6,15H2,1-5H3,(H,26,31)/p+1/t16-,17-/m0/s1
InChIKeyRGSZXFQBSGVXAD-IRXDYDNUSA-O
XLogP3.86
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249496
[(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-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
[(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
[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2517981
[(1S)-1-[5-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249728
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17076356

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(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) is [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is RGSZXFQBSGVXAD-IRXDYDNUSA-O. The full InChI is InChI=1S/C24H30FN5OS/c1-6-16(2)18-7-11-20(12-8-18)26-22(31)15-32-24-28-27-23(17(3)29(4)5)30(24)21-13-9-19(25)10-14-21/h7-14,16-17H,6,15H2,1-5H3,(H,26,31)/p+1/t16-,17-/m0/s1.
What are the key properties of [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 456.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 2128574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).