5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole

C13H16FN3OS — CID 97048403

IUPAC5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole
SMILESCCc1nc([S@](=O)[C@H](CC)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C13H16FN3OS/c1-3-11(9-5-7-10(14)8-6-9)19(18)13-15-12(4-2)16-17-13/h5-8,11H,3-4H2,1-2H3,(H,15,16,17)/t11-,19-/m1/s1
InChIKeyTWQGEWDEDTWHBM-NSPYISDASA-N
MW281.36 g/mol
LogP2.77
Rot. Bonds5

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

5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole (PubChem CID 97048403) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole
PubChem CID97048403
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole
SMILESCCc1nc([S@](=O)[C@H](CC)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C13H16FN3OS/c1-3-11(9-5-7-10(14)8-6-9)19(18)13-15-12(4-2)16-17-13/h5-8,11H,3-4H2,1-2H3,(H,15,16,17)/t11-,19-/m1/s1
InChIKeyTWQGEWDEDTWHBM-NSPYISDASA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole (CID 97048403) is 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole is CCc1nc([S@](=O)[C@H](CC)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole?
The InChIKey is TWQGEWDEDTWHBM-NSPYISDASA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-11(9-5-7-10(14)8-6-9)19(18)13-15-12(4-2)16-17-13/h5-8,11H,3-4H2,1-2H3,(H,15,16,17)/t11-,19-/m1/s1.
What are the key properties of 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole?
5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole has a molecular weight of 281.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(R)-[(1R)-1-(4-fluorophenyl)propyl]sulfinyl]-1H-1,2,4-triazole is sourced from PubChem (CID 97048403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).