3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole

C16H14FN3OS — CID 7556320

IUPAC3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESFc1ccc(OCCSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-6-8-14(9-7-13)21-10-11-22-16-18-15(19-20-16)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyAMKZFIIVRIXMSM-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.78
Rot. Bonds6

About 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole (PubChem CID 7556320) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
PubChem CID7556320
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESFc1ccc(OCCSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-6-8-14(9-7-13)21-10-11-22-16-18-15(19-20-16)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyAMKZFIIVRIXMSM-UHFFFAOYSA-N
XLogP3.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.78
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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Related Compounds

3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516817
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
CID 8570389
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 47057673
1-(4-fluorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333109
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole (CID 7556320) is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole is Fc1ccc(OCCSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The InChIKey is AMKZFIIVRIXMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-6-8-14(9-7-13)21-10-11-22-16-18-15(19-20-16)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20).
What are the key properties of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole has a molecular weight of 315.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 7556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).