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

C13H17FN4OS — CID 62883025

IUPAC3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccccc2F)C(C)N)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-3-18-12(19)16-17-13(18)20-11(8(2)15)9-6-4-5-7-10(9)14/h4-8,11H,3,15H2,1-2H3,(H,16,19)
InChIKeyDYASNAQRBLWHNK-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.91
Rot. Bonds5

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

3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883025) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883025
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccccc2F)C(C)N)n[nH]c1=O
InChIInChI=1S/C13H17FN4OS/c1-3-18-12(19)16-17-13(18)20-11(8(2)15)9-6-4-5-7-10(9)14/h4-8,11H,3,15H2,1-2H3,(H,16,19)
InChIKeyDYASNAQRBLWHNK-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773
3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884246
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882311
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785790
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 103959569
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
4-ethyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626322
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882318

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883025) is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(c2ccccc2F)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is DYASNAQRBLWHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-3-18-12(19)16-17-13(18)20-11(8(2)15)9-6-4-5-7-10(9)14/h4-8,11H,3,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.37 g/mol, XLogP of 1.91, 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-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).