3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole

C14H18FN3O2S2 — CID 47073205

IUPAC3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCCCS(=O)(=O)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C14H18FN3O2S2/c1-2-4-13-16-14(18-17-13)21-9-3-10-22(19,20)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17,18)
InChIKeyIPJXILQQHXCBKY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.85
Rot. Bonds8

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

3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 47073205) has the molecular formula C14H18FN3O2S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID47073205
Molecular FormulaC14H18FN3O2S2
Molecular Weight343.45 g/mol
Exact Mass343.08
IUPAC Name3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCCCS(=O)(=O)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C14H18FN3O2S2/c1-2-4-13-16-14(18-17-13)21-9-3-10-22(19,20)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17,18)
InChIKeyIPJXILQQHXCBKY-UHFFFAOYSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 47073205) is 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCCCS(=O)(=O)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is IPJXILQQHXCBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S2/c1-2-4-13-16-14(18-17-13)21-9-3-10-22(19,20)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17,18).
What are the key properties of 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 343.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 47073205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).