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

C16H17FN4OS — CID 4726902

IUPAC4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H17FN4OS/c1-2-3-15-19-20-16(23)21(15)18-10-13-8-9-14(22-13)11-4-6-12(17)7-5-11/h4-9,18H,2-3,10H2,1H3,(H,20,23)
InChIKeyBHPPGYSBZYZVEA-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.04
Rot. Bonds6

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

4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726902) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4726902
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H17FN4OS/c1-2-3-15-19-20-16(23)21(15)18-10-13-8-9-14(22-13)11-4-6-12(17)7-5-11/h4-9,18H,2-3,10H2,1H3,(H,20,23)
InChIKeyBHPPGYSBZYZVEA-UHFFFAOYSA-N
XLogP4.04
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4726902) is 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BHPPGYSBZYZVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-2-3-15-19-20-16(23)21(15)18-10-13-8-9-14(22-13)11-4-6-12(17)7-5-11/h4-9,18H,2-3,10H2,1H3,(H,20,23).
What are the key properties of 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 332.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).