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

C25H29F3N4O2S — CID 44913998

IUPAC4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCCCC)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O2S/c1-3-5-14-34-21-12-10-18(11-13-21)23(33)29-17-22-30-31-24(35-15-6-4-2)32(22)20-9-7-8-19(16-20)25(26,27)28/h7-13,16H,3-6,14-15,17H2,1-2H3,(H,29,33)
InChIKeyRBYDVPGMJVUIAE-UHFFFAOYSA-N
MW506.59 g/mol
LogP6.29
Rot. Bonds12

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

4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913998) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44913998
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC Name4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCCCC)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H29F3N4O2S/c1-3-5-14-34-21-12-10-18(11-13-21)23(33)29-17-22-30-31-24(35-15-6-4-2)32(22)20-9-7-8-19(16-20)25(26,27)28/h7-13,16H,3-6,14-15,17H2,1-2H3,(H,29,33)
InChIKeyRBYDVPGMJVUIAE-UHFFFAOYSA-N
XLogP6.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990
2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42433877
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914414
4-butoxy-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913982
4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552995
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914094
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913995
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826915
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076
4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910898

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913998) is 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCCCC)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is RBYDVPGMJVUIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-3-5-14-34-21-12-10-18(11-13-21)23(33)29-17-22-30-31-24(35-15-6-4-2)32(22)20-9-7-8-19(16-20)25(26,27)28/h7-13,16H,3-6,14-15,17H2,1-2H3,(H,29,33).
What are the key properties of 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 506.59 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).