4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C12H14FN3O2S — CID 78951593

IUPAC4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(F)cc2[C@@H](C)O)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(13)6-9(10)7(2)17/h4-7,17H,3H2,1-2H3,(H,14,18)/t7-/m1/s1
InChIKeyBBNRRKWGICGMRC-SSDOTTSWSA-N
MW283.33 g/mol
LogP1.93
Rot. Bonds4

About 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 78951593) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID78951593
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(F)cc2[C@@H](C)O)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(13)6-9(10)7(2)17/h4-7,17H,3H2,1-2H3,(H,14,18)/t7-/m1/s1
InChIKeyBBNRRKWGICGMRC-SSDOTTSWSA-N
XLogP1.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 78951593) is 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(F)cc2[C@@H](C)O)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is BBNRRKWGICGMRC-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(13)6-9(10)7(2)17/h4-7,17H,3H2,1-2H3,(H,14,18)/t7-/m1/s1.
What are the key properties of 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 78951593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).