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

C11H12FN3S — CID 2223206

IUPAC5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H12FN3S/c1-2-10-13-11(15-14-10)16-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyPDRCRYDIGWFQFO-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.80
Rot. Bonds4

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

5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 2223206) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID2223206
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H12FN3S/c1-2-10-13-11(15-14-10)16-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyPDRCRYDIGWFQFO-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 2223206) is 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is PDRCRYDIGWFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-2-10-13-11(15-14-10)16-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 237.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2223206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).