3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

C16H13ClFN3OS — CID 30682362

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESFc1ccccc1-c1nc(SCCOc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C16H13ClFN3OS/c17-11-4-3-5-12(10-11)22-8-9-23-16-19-15(20-21-16)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2,(H,19,20,21)
InChIKeyHCBRUNWDAKXBHZ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.44
Rot. Bonds6

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (PubChem CID 30682362) has the molecular formula C16H13ClFN3OS and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
PubChem CID30682362
Molecular FormulaC16H13ClFN3OS
Molecular Weight349.82 g/mol
Exact Mass349.05
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESFc1ccccc1-c1nc(SCCOc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C16H13ClFN3OS/c17-11-4-3-5-12(10-11)22-8-9-23-16-19-15(20-21-16)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2,(H,19,20,21)
InChIKeyHCBRUNWDAKXBHZ-UHFFFAOYSA-N
XLogP4.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
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-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (CID 30682362) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is Fc1ccccc1-c1nc(SCCOc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The InChIKey is HCBRUNWDAKXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3OS/c17-11-4-3-5-12(10-11)22-8-9-23-16-19-15(20-21-16)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2,(H,19,20,21).
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole has a molecular weight of 349.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 30682362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).