4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C26H25FN4OS — CID 3457702

IUPAC4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25FN4OS/c1-3-19-6-10-21(11-7-19)25(32)28-16-24-29-30-26(31(24)23-14-4-18(2)5-15-23)33-17-20-8-12-22(27)13-9-20/h4-15H,3,16-17H2,1-2H3,(H,28,32)
InChIKeyUREJWDUZAFDSBY-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.50
Rot. Bonds8

About 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3457702) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3457702
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC Name4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25FN4OS/c1-3-19-6-10-21(11-7-19)25(32)28-16-24-29-30-26(31(24)23-14-4-18(2)5-15-23)33-17-20-8-12-22(27)13-9-20/h4-15H,3,16-17H2,1-2H3,(H,28,32)
InChIKeyUREJWDUZAFDSBY-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 3457702) is 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is UREJWDUZAFDSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-3-19-6-10-21(11-7-19)25(32)28-16-24-29-30-26(31(24)23-14-4-18(2)5-15-23)33-17-20-8-12-22(27)13-9-20/h4-15H,3,16-17H2,1-2H3,(H,28,32).
What are the key properties of 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 460.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3457702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).