3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole

C19H19F2N3S — CID 52888562

IUPAC3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19F2N3S/c1-24-13-22-23-19(24)25-12-2-3-18(14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,13,18H,2-3,12H2,1H3
InChIKeyLFWXTLOFQRUTPQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.80
Rot. Bonds7

About 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole

3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 52888562) has the molecular formula C19H19F2N3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID52888562
Molecular FormulaC19H19F2N3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19F2N3S/c1-24-13-22-23-19(24)25-12-2-3-18(14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,13,18H,2-3,12H2,1H3
InChIKeyLFWXTLOFQRUTPQ-UHFFFAOYSA-N
XLogP4.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole (CID 52888562) is 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is LFWXTLOFQRUTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3S/c1-24-13-22-23-19(24)25-12-2-3-18(14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,13,18H,2-3,12H2,1H3.
What are the key properties of 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole?
3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 359.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 52888562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).