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

C11H13FN4OS — CID 55128708

IUPAC3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1ccc(Sc2n[nH]c(=O)n2C)c(F)c1
InChIInChI=1S/C11H13FN4OS/c1-6(13)7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyQNVQLGKMYHEBQP-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.42
Rot. Bonds3

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

3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55128708) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55128708
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1ccc(Sc2n[nH]c(=O)n2C)c(F)c1
InChIInChI=1S/C11H13FN4OS/c1-6(13)7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyQNVQLGKMYHEBQP-UHFFFAOYSA-N
XLogP1.42
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55128708) is 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(N)c1ccc(Sc2n[nH]c(=O)n2C)c(F)c1.
What is the InChIKey of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QNVQLGKMYHEBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-6(13)7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-6H,13H2,1-2H3,(H,14,17).
What are the key properties of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).