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

C24H20ClFN4O2S — CID 2193621

IUPAC2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20ClFN4O2S/c1-2-32-21-13-9-19(10-14-21)27-22(31)15-33-24-29-28-23(16-3-5-17(25)6-4-16)30(24)20-11-7-18(26)8-12-20/h3-14H,2,15H2,1H3,(H,27,31)
InChIKeyXASOHOZYCGBXCX-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.86
Rot. Bonds8

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

2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2193621) has the molecular formula C24H20ClFN4O2S and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2193621
Molecular FormulaC24H20ClFN4O2S
Molecular Weight482.97 g/mol
Exact Mass482.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20ClFN4O2S/c1-2-32-21-13-9-19(10-14-21)27-22(31)15-33-24-29-28-23(16-3-5-17(25)6-4-16)30(24)20-11-7-18(26)8-12-20/h3-14H,2,15H2,1H3,(H,27,31)
InChIKeyXASOHOZYCGBXCX-UHFFFAOYSA-N
XLogP5.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 2193621) is 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is XASOHOZYCGBXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S/c1-2-32-21-13-9-19(10-14-21)27-22(31)15-33-24-29-28-23(16-3-5-17(25)6-4-16)30(24)20-11-7-18(26)8-12-20/h3-14H,2,15H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 482.97 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2193621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).