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

C19H28FN6O2S+ — CID 7249704

IUPAC[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC(C)CNC(=O)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H27FN6O2S/c1-12(2)10-21-18(28)22-16(27)11-29-19-24-23-17(13(3)25(4)5)26(19)15-8-6-14(20)7-9-15/h6-9,12-13H,10-11H2,1-5H3,(H2,21,22,27,28)/p+1/t13-/m0/s1
InChIKeyMTFBDJMWZSOZAS-ZDUSSCGKSA-O
MW423.54 g/mol
LogP1.19
Rot. Bonds8

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

[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7249704) has the molecular formula C19H28FN6O2S+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7249704
Molecular FormulaC19H28FN6O2S+
Molecular Weight423.54 g/mol
Exact Mass423.20
IUPAC Name[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCC(C)CNC(=O)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H27FN6O2S/c1-12(2)10-21-18(28)22-16(27)11-29-19-24-23-17(13(3)25(4)5)26(19)15-8-6-14(20)7-9-15/h6-9,12-13H,10-11H2,1-5H3,(H2,21,22,27,28)/p+1/t13-/m0/s1
InChIKeyMTFBDJMWZSOZAS-ZDUSSCGKSA-O
XLogP1.19
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249522
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7256970
[(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-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
[(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-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128574
[(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-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 16538126
[(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
[(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
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249683
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7249704) is [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is CC(C)CNC(=O)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is MTFBDJMWZSOZAS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H27FN6O2S/c1-12(2)10-21-18(28)22-16(27)11-29-19-24-23-17(13(3)25(4)5)26(19)15-8-6-14(20)7-9-15/h6-9,12-13H,10-11H2,1-5H3,(H2,21,22,27,28)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 423.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-fluorophenyl)-5-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7249704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).