4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

C28H26F4N4O2S — CID 44913990

IUPAC4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26F4N4O2S/c1-2-3-15-38-24-13-7-20(8-14-24)26(37)33-17-25-34-35-27(36(25)23-11-9-22(29)10-12-23)39-18-19-5-4-6-21(16-19)28(30,31)32/h4-14,16H,2-3,15,17-18H2,1H3,(H,33,37)
InChIKeyROIADWATEOWVLI-UHFFFAOYSA-N
MW558.60 g/mol
LogP6.83
Rot. Bonds11

About 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913990) has the molecular formula C28H26F4N4O2S and a molecular weight of 558.60 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44913990
Molecular FormulaC28H26F4N4O2S
Molecular Weight558.60 g/mol
Exact Mass558.17
IUPAC Name4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26F4N4O2S/c1-2-3-15-38-24-13-7-20(8-14-24)26(37)33-17-25-34-35-27(36(25)23-11-9-22(29)10-12-23)39-18-19-5-4-6-21(16-19)28(30,31)32/h4-14,16H,2-3,15,17-18H2,1H3,(H,33,37)
InChIKeyROIADWATEOWVLI-UHFFFAOYSA-N
XLogP6.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
4-butoxy-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913982
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 44913939
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913898
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42659046
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913990) is 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is ROIADWATEOWVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O2S/c1-2-3-15-38-24-13-7-20(8-14-24)26(37)33-17-25-34-35-27(36(25)23-11-9-22(29)10-12-23)39-18-19-5-4-6-21(16-19)28(30,31)32/h4-14,16H,2-3,15,17-18H2,1H3,(H,33,37).
What are the key properties of 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 558.60 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).