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

C13H10FN3S2 — CID 7457098

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C13H10FN3S2/c14-10-5-3-9(4-6-10)8-19-13-15-12(16-17-13)11-2-1-7-18-11/h1-7H,8H2,(H,15,16,17)
InChIKeyYENDVTPSQHCCFK-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.96
Rot. Bonds4

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

3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 7457098) has the molecular formula C13H10FN3S2 and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID7457098
Molecular FormulaC13H10FN3S2
Molecular Weight291.38 g/mol
Exact Mass291.03
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESFc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C13H10FN3S2/c14-10-5-3-9(4-6-10)8-19-13-15-12(16-17-13)11-2-1-7-18-11/h1-7H,8H2,(H,15,16,17)
InChIKeyYENDVTPSQHCCFK-UHFFFAOYSA-N
XLogP3.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.96
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-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 7457098) is 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is Fc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is YENDVTPSQHCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S2/c14-10-5-3-9(4-6-10)8-19-13-15-12(16-17-13)11-2-1-7-18-11/h1-7H,8H2,(H,15,16,17).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 291.38 g/mol, XLogP of 3.96, 4 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-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 7457098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).