3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C15H18FN3O3S2 — CID 17473541

IUPAC3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCCOc2ccc(F)cc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN3O3S2/c1-19-14(11-6-9-24(20,21)10-11)17-18-15(19)23-8-7-22-13-4-2-12(16)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyBWIHMFHCBVDZLL-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.03
Rot. Bonds6

About 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 17473541) has the molecular formula C15H18FN3O3S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID17473541
Molecular FormulaC15H18FN3O3S2
Molecular Weight371.46 g/mol
Exact Mass371.08
IUPAC Name3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCCOc2ccc(F)cc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN3O3S2/c1-19-14(11-6-9-24(20,21)10-11)17-18-15(19)23-8-7-22-13-4-2-12(16)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyBWIHMFHCBVDZLL-UHFFFAOYSA-N
XLogP2.03
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 17473541) is 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cn1c(SCCOc2ccc(F)cc2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is BWIHMFHCBVDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S2/c1-19-14(11-6-9-24(20,21)10-11)17-18-15(19)23-8-7-22-13-4-2-12(16)3-5-13/h2-5,11H,6-10H2,1H3.
What are the key properties of 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 371.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 17473541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).