[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C19H29FN5OS+ — CID 7256970

IUPAC[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCCC(CC)NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H28FN5OS/c1-6-15(7-2)21-17(26)12-27-19-23-22-18(13(3)24(4)5)25(19)16-10-8-14(20)9-11-16/h8-11,13,15H,6-7,12H2,1-5H3,(H,21,26)/p+1/t13-/m1/s1
InChIKeyGMJRBCNVBUNPOG-CYBMUJFWSA-O
MW394.54 g/mol
LogP2.01
Rot. Bonds9

About [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7256970) has the molecular formula C19H29FN5OS+ and a molecular weight of 394.54 g/mol. Its IUPAC name is [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7256970
Molecular FormulaC19H29FN5OS+
Molecular Weight394.54 g/mol
Exact Mass394.21
IUPAC Name[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESCCC(CC)NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H28FN5OS/c1-6-15(7-2)21-17(26)12-27-19-23-22-18(13(3)24(4)5)25(19)16-10-8-14(20)9-11-16/h8-11,13,15H,6-7,12H2,1-5H3,(H,21,26)/p+1/t13-/m1/s1
InChIKeyGMJRBCNVBUNPOG-CYBMUJFWSA-O
XLogP2.01
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[(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-[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-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249704
[(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-[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
[(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
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16515611
[(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
[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249782

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7256970) is [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is CCC(CC)NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is GMJRBCNVBUNPOG-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H28FN5OS/c1-6-15(7-2)21-17(26)12-27-19-23-22-18(13(3)24(4)5)25(19)16-10-8-14(20)9-11-16/h8-11,13,15H,6-7,12H2,1-5H3,(H,21,26)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 394.54 g/mol, XLogP of 2.01, 9 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-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7256970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).