3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H15FN4OS — CID 55182818

IUPAC3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(F)c2[C@@H](C)N)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-3-17-11(18)15-16-12(17)19-9-6-4-5-8(13)10(9)7(2)14/h4-7H,3,14H2,1-2H3,(H,15,18)/t7-/m1/s1
InChIKeyJMZYCNIYCNWSPC-SSDOTTSWSA-N
MW282.34 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55182818) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55182818
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(F)c2[C@@H](C)N)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-3-17-11(18)15-16-12(17)19-9-6-4-5-8(13)10(9)7(2)14/h4-7H,3,14H2,1-2H3,(H,15,18)/t7-/m1/s1
InChIKeyJMZYCNIYCNWSPC-SSDOTTSWSA-N
XLogP1.90
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55182818) is 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cccc(F)c2[C@@H](C)N)n[nH]c1=O.
What is the InChIKey of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JMZYCNIYCNWSPC-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-3-17-11(18)15-16-12(17)19-9-6-4-5-8(13)10(9)7(2)14/h4-7H,3,14H2,1-2H3,(H,15,18)/t7-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55182818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).