3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one

C18H18FN3O3S2 — CID 6976018

IUPAC3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccccc1)n1c(SCCS(=O)(=O)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C18H18FN3O3S2/c1-13(14-5-3-2-4-6-14)22-17(23)20-21-18(22)26-11-12-27(24,25)16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeyBHMIHJAEQAEVKK-CYBMUJFWSA-N
MW407.49 g/mol
LogP2.89
Rot. Bonds7

About 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one

3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one (PubChem CID 6976018) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
PubChem CID6976018
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccccc1)n1c(SCCS(=O)(=O)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C18H18FN3O3S2/c1-13(14-5-3-2-4-6-14)22-17(23)20-21-18(22)26-11-12-27(24,25)16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeyBHMIHJAEQAEVKK-CYBMUJFWSA-N
XLogP2.89
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2813967
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 2814139
3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6931524
3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2811639
2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896003
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 95211288
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2814348
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
CID 50982216
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one (CID 6976018) is 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one is C[C@H](c1ccccc1)n1c(SCCS(=O)(=O)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BHMIHJAEQAEVKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-13(14-5-3-2-4-6-14)22-17(23)20-21-18(22)26-11-12-27(24,25)16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,23)/t13-/m1/s1.
What are the key properties of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 407.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 6976018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).