4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione

C13H17FN4S — CID 55140470

IUPAC4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)C(C)c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C13H17FN4S/c1-4-18-12(15-16-13(18)19)17(3)9(2)10-7-5-6-8-11(10)14/h5-9H,4H2,1-3H3,(H,16,19)
InChIKeyDGMNJVAWACAKCV-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.30
Rot. Bonds4

About 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 55140470) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID55140470
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)C(C)c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C13H17FN4S/c1-4-18-12(15-16-13(18)19)17(3)9(2)10-7-5-6-8-11(10)14/h5-9H,4H2,1-3H3,(H,16,19)
InChIKeyDGMNJVAWACAKCV-UHFFFAOYSA-N
XLogP3.30
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione (CID 55140470) is 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)C(C)c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DGMNJVAWACAKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-4-18-12(15-16-13(18)19)17(3)9(2)10-7-5-6-8-11(10)14/h5-9H,4H2,1-3H3,(H,16,19).
What are the key properties of 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 280.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(2-fluorophenyl)ethyl-methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55140470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).