3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one

C18H16FN3O2S — CID 7195014

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C18H16FN3O2S/c1-12(13-5-3-2-4-6-13)22-17(24)20-21-18(22)25-11-16(23)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyMJPPYDNLCMJGNX-LBPRGKRZSA-N
MW357.41 g/mol
LogP3.29
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one

3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one (PubChem CID 7195014) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one
PubChem CID7195014
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C18H16FN3O2S/c1-12(13-5-3-2-4-6-13)22-17(24)20-21-18(22)25-11-16(23)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,24)/t12-/m0/s1
InChIKeyMJPPYDNLCMJGNX-LBPRGKRZSA-N
XLogP3.29
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one (CID 7195014) is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one is C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MJPPYDNLCMJGNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-12(13-5-3-2-4-6-13)22-17(24)20-21-18(22)25-11-16(23)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,24)/t12-/m0/s1.
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one?
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 357.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7195014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).