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

C13H17FN4S — CID 43645587

IUPAC3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)Cc2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C13H17FN4S/c1-3-7-18-12(15-16-13(18)19)17(2)9-10-5-4-6-11(14)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,16,19)
InChIKeySGYUJDGGRDUSIE-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.13
Rot. Bonds5

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

3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645587) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID43645587
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)Cc2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C13H17FN4S/c1-3-7-18-12(15-16-13(18)19)17(2)9-10-5-4-6-11(14)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,16,19)
InChIKeySGYUJDGGRDUSIE-UHFFFAOYSA-N
XLogP3.13
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.13
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-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 43645587) is 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(C)Cc2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SGYUJDGGRDUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-7-18-12(15-16-13(18)19)17(2)9-10-5-4-6-11(14)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,16,19).
What are the key properties of 3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 280.37 g/mol, XLogP of 3.13, 5 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-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).