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

C13H17FN4OS — CID 63371607

IUPAC3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc([C@@H](C)N)cc2F)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-3-6-18-12(19)16-17-13(18)20-11-5-4-9(8(2)15)7-10(11)14/h4-5,7-8H,3,6,15H2,1-2H3,(H,16,19)/t8-/m1/s1
InChIKeyHOOJEWOQBOQANE-MRVPVSSYSA-N
MW296.37 g/mol
LogP2.29
Rot. Bonds5

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

3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63371607) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63371607
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc([C@@H](C)N)cc2F)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-3-6-18-12(19)16-17-13(18)20-11-5-4-9(8(2)15)7-10(11)14/h4-5,7-8H,3,6,15H2,1-2H3,(H,16,19)/t8-/m1/s1
InChIKeyHOOJEWOQBOQANE-MRVPVSSYSA-N
XLogP2.29
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 63371607) is 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc([C@@H](C)N)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HOOJEWOQBOQANE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-3-6-18-12(19)16-17-13(18)20-11-5-4-9(8(2)15)7-10(11)14/h4-5,7-8H,3,6,15H2,1-2H3,(H,16,19)/t8-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).