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

C13H17FN4OS — CID 62882153

IUPAC3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SC(CN)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-8(2)18-12(19)16-17-13(18)20-11(7-15)9-3-5-10(14)6-4-9/h3-6,8,11H,7,15H2,1-2H3,(H,16,19)
InChIKeyIUAJJDXTUOYZSF-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.08
Rot. Bonds5

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

3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882153) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882153
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SC(CN)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-8(2)18-12(19)16-17-13(18)20-11(7-15)9-3-5-10(14)6-4-9/h3-6,8,11H,7,15H2,1-2H3,(H,16,19)
InChIKeyIUAJJDXTUOYZSF-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882153) is 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SC(CN)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is IUAJJDXTUOYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-8(2)18-12(19)16-17-13(18)20-11(7-15)9-3-5-10(14)6-4-9/h3-6,8,11H,7,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 296.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).