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

C21H17FN4OS2 — CID 1332871

IUPAC2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4OS2/c1-14-4-8-16(9-5-14)23-19(27)13-29-21-25-24-20(18-3-2-12-28-18)26(21)17-10-6-15(22)7-11-17/h2-12H,13H2,1H3,(H,23,27)
InChIKeyIBVRCYZAVOEVOS-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.17
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 1332871) has the molecular formula C21H17FN4OS2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID1332871
Molecular FormulaC21H17FN4OS2
Molecular Weight424.53 g/mol
Exact Mass424.08
IUPAC Name2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4OS2/c1-14-4-8-16(9-5-14)23-19(27)13-29-21-25-24-20(18-3-2-12-28-18)26(21)17-10-6-15(22)7-11-17/h2-12H,13H2,1H3,(H,23,27)
InChIKeyIBVRCYZAVOEVOS-UHFFFAOYSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.17
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-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 1332871) is 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is IBVRCYZAVOEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS2/c1-14-4-8-16(9-5-14)23-19(27)13-29-21-25-24-20(18-3-2-12-28-18)26(21)17-10-6-15(22)7-11-17/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 5.17, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 1332871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).