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

C18H15ClFN3OS — CID 16620139

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCCOc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C18H15ClFN3OS/c19-14-4-8-16(9-5-14)24-11-12-25-18-21-17(22-23-18)10-3-13-1-6-15(20)7-2-13/h1-10H,11-12H2,(H,21,22,23)/b10-3+
InChIKeyNEHKQAOKLZZULY-XCVCLJGOSA-N
MW375.86 g/mol
LogP4.94
Rot. Bonds7

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (PubChem CID 16620139) has the molecular formula C18H15ClFN3OS and a molecular weight of 375.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
PubChem CID16620139
Molecular FormulaC18H15ClFN3OS
Molecular Weight375.86 g/mol
Exact Mass375.06
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCCOc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C18H15ClFN3OS/c19-14-4-8-16(9-5-14)24-11-12-25-18-21-17(22-23-18)10-3-13-1-6-15(20)7-2-13/h1-10H,11-12H2,(H,21,22,23)/b10-3+
InChIKeyNEHKQAOKLZZULY-XCVCLJGOSA-N
XLogP4.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.94
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-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (CID 16620139) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCCOc3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is NEHKQAOKLZZULY-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H15ClFN3OS/c19-14-4-8-16(9-5-14)24-11-12-25-18-21-17(22-23-18)10-3-13-1-6-15(20)7-2-13/h1-10H,11-12H2,(H,21,22,23)/b10-3+.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 375.86 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16620139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).