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

C12H15FN4S — CID 43645586

IUPAC4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)Cc2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C12H15FN4S/c1-3-17-11(14-15-12(17)18)16(2)8-9-5-4-6-10(13)7-9/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyXWFSGMDHHSNNQZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds4

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

4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645586) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID43645586
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)Cc2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C12H15FN4S/c1-3-17-11(14-15-12(17)18)16(2)8-9-5-4-6-10(13)7-9/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyXWFSGMDHHSNNQZ-UHFFFAOYSA-N
XLogP2.74
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.74
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-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione (CID 43645586) is 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)Cc2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XWFSGMDHHSNNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-3-17-11(14-15-12(17)18)16(2)8-9-5-4-6-10(13)7-9/h4-7H,3,8H2,1-2H3,(H,15,18).
What are the key properties of 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-fluorophenyl)methyl-methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).