3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole

C16H14FN3OS — CID 972683

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C16H14FN3OS/c1-21-14-8-4-12(5-9-14)15-18-16(20-19-15)22-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyGDKKOJOHJGDGGK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.91
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 972683) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID972683
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C16H14FN3OS/c1-21-14-8-4-12(5-9-14)15-18-16(20-19-15)22-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyGDKKOJOHJGDGGK-UHFFFAOYSA-N
XLogP3.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 972683) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(SCc3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is GDKKOJOHJGDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c1-21-14-8-4-12(5-9-14)15-18-16(20-19-15)22-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 315.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 972683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).