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

C11H12FN3S — CID 3871549

IUPAC4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCCn1c(SC)nnc1-c1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-3-15-10(13-14-11(15)16-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyWCJSBZARSFCDPQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.83
Rot. Bonds3

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

4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 3871549) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID3871549
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCCn1c(SC)nnc1-c1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-3-15-10(13-14-11(15)16-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyWCJSBZARSFCDPQ-UHFFFAOYSA-N
XLogP2.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole (CID 3871549) is 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole is CCn1c(SC)nnc1-c1ccc(F)cc1.
What is the InChIKey of 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is WCJSBZARSFCDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-3-15-10(13-14-11(15)16-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 237.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3871549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).