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

C13H17FN4OS — CID 62882324

IUPAC3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(CN)c2cccc(F)c2)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-2-6-18-12(19)16-17-13(18)20-11(8-15)9-4-3-5-10(14)7-9/h3-5,7,11H,2,6,8,15H2,1H3,(H,16,19)
InChIKeyJTFVCGNXPBLNAR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.91
Rot. Bonds6

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

3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882324) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882324
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(CN)c2cccc(F)c2)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-2-6-18-12(19)16-17-13(18)20-11(8-15)9-4-3-5-10(14)7-9/h3-5,7,11H,2,6,8,15H2,1H3,(H,16,19)
InChIKeyJTFVCGNXPBLNAR-UHFFFAOYSA-N
XLogP1.91
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882324) is 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(CN)c2cccc(F)c2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JTFVCGNXPBLNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-2-6-18-12(19)16-17-13(18)20-11(8-15)9-4-3-5-10(14)7-9/h3-5,7,11H,2,6,8,15H2,1H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).