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

C20H15FN4OS2 — CID 1263820

IUPAC2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C20H15FN4OS2/c21-14-8-10-16(11-9-14)25-19(17-7-4-12-27-17)23-24-20(25)28-13-18(26)22-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,26)
InChIKeyVOUAVIKTRIMVRY-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.87
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1263820) has the molecular formula C20H15FN4OS2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1263820
Molecular FormulaC20H15FN4OS2
Molecular Weight410.50 g/mol
Exact Mass410.07
IUPAC Name2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C20H15FN4OS2/c21-14-8-10-16(11-9-14)25-19(17-7-4-12-27-17)23-24-20(25)28-13-18(26)22-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,26)
InChIKeyVOUAVIKTRIMVRY-UHFFFAOYSA-N
XLogP4.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1263820) is 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2cccs2)n1-c1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is VOUAVIKTRIMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS2/c21-14-8-10-16(11-9-14)25-19(17-7-4-12-27-17)23-24-20(25)28-13-18(26)22-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,26).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 410.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1263820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).