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

C24H23FN4OS2 — CID 45353414

IUPAC2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NCCc3cccs3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H23FN4OS2/c1-16-9-11-18(12-10-16)29-22(20-7-3-4-8-21(20)25)27-28-24(29)32-17(2)23(30)26-14-13-19-6-5-15-31-19/h3-12,15,17H,13-14H2,1-2H3,(H,26,30)
InChIKeyPNIHONMGVIVYJR-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.28
Rot. Bonds8

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

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 45353414) has the molecular formula C24H23FN4OS2 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID45353414
Molecular FormulaC24H23FN4OS2
Molecular Weight466.61 g/mol
Exact Mass466.13
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NCCc3cccs3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H23FN4OS2/c1-16-9-11-18(12-10-16)29-22(20-7-3-4-8-21(20)25)27-28-24(29)32-17(2)23(30)26-14-13-19-6-5-15-31-19/h3-12,15,17H,13-14H2,1-2H3,(H,26,30)
InChIKeyPNIHONMGVIVYJR-UHFFFAOYSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide (CID 45353414) is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide is Cc1ccc(-n2c(SC(C)C(=O)NCCc3cccs3)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is PNIHONMGVIVYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4OS2/c1-16-9-11-18(12-10-16)29-22(20-7-3-4-8-21(20)25)27-28-24(29)32-17(2)23(30)26-14-13-19-6-5-15-31-19/h3-12,15,17H,13-14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide?
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 466.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 45353414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).