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

C13H16FN3OS — CID 31413404

IUPAC3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H16FN3OS/c1-3-8-17-12(18)15-16-13(17)19-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)/t9-/m0/s1
InChIKeyVZLXKLKTXFQLSA-VIFPVBQESA-N
MW281.36 g/mol
LogP2.97
Rot. Bonds5

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

3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 31413404) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID31413404
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H](C)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H16FN3OS/c1-3-8-17-12(18)15-16-13(17)19-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)/t9-/m0/s1
InChIKeyVZLXKLKTXFQLSA-VIFPVBQESA-N
XLogP2.97
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 31413404) is 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H](C)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VZLXKLKTXFQLSA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-8-17-12(18)15-16-13(17)19-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 281.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 31413404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).