2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

C21H16FN3OS2 — CID 7250010

IUPAC2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H16FN3OS2/c22-16-8-10-17(11-9-16)25-20(13-15-5-2-1-3-6-15)23-24-21(25)28-14-18(26)19-7-4-12-27-19/h1-12H,13-14H2
InChIKeyBXAHYTLZGFQROJ-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.03
Rot. Bonds7

About 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 7250010) has the molecular formula C21H16FN3OS2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
PubChem CID7250010
Molecular FormulaC21H16FN3OS2
Molecular Weight409.51 g/mol
Exact Mass409.07
IUPAC Name2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H16FN3OS2/c22-16-8-10-17(11-9-16)25-20(13-15-5-2-1-3-6-15)23-24-21(25)28-14-18(26)19-7-4-12-27-19/h1-12H,13-14H2
InChIKeyBXAHYTLZGFQROJ-UHFFFAOYSA-N
XLogP5.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (CID 7250010) is 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is BXAHYTLZGFQROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS2/c22-16-8-10-17(11-9-16)25-20(13-15-5-2-1-3-6-15)23-24-21(25)28-14-18(26)19-7-4-12-27-19/h1-12H,13-14H2.
What are the key properties of 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 409.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 7250010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).