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

C11H13FN4S — CID 43645588

IUPAC3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1cccc(F)c1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H13FN4S/c1-15(10-13-14-11(17)16(10)2)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyASTYDVUDGOHTGW-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.25
Rot. Bonds3

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

3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645588) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID43645588
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1cccc(F)c1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H13FN4S/c1-15(10-13-14-11(17)16(10)2)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyASTYDVUDGOHTGW-UHFFFAOYSA-N
XLogP2.25
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.25
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 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 43645588) is 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione is CN(Cc1cccc(F)c1)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ASTYDVUDGOHTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-15(10-13-14-11(17)16(10)2)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,14,17).
What are the key properties of 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 252.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).