3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

C15H14FN3OS — CID 47016770

IUPAC3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCC(Sc1nncn1Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS/c1-11(12-4-6-13(16)7-5-12)21-15-18-17-10-19(15)9-14-3-2-8-20-14/h2-8,10-11H,9H2,1H3
InChIKeyYRCJGGGXOCOICQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.91
Rot. Bonds5

About 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 47016770) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID47016770
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCC(Sc1nncn1Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS/c1-11(12-4-6-13(16)7-5-12)21-15-18-17-10-19(15)9-14-3-2-8-20-14/h2-8,10-11H,9H2,1H3
InChIKeyYRCJGGGXOCOICQ-UHFFFAOYSA-N
XLogP3.91
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 47016770) is 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is CC(Sc1nncn1Cc1ccco1)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is YRCJGGGXOCOICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-11(12-4-6-13(16)7-5-12)21-15-18-17-10-19(15)9-14-3-2-8-20-14/h2-8,10-11H,9H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 303.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 47016770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).