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

C25H32N4O3S — CID 40826915

IUPAC4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCCCC)n2-c2ccccc2OC)cc1
InChIInChI=1S/C25H32N4O3S/c1-4-6-16-32-20-14-12-19(13-15-20)24(30)26-18-23-27-28-25(33-17-7-5-2)29(23)21-10-8-9-11-22(21)31-3/h8-15H,4-7,16-18H2,1-3H3,(H,26,30)
InChIKeyFOQOJJXIUVTTMW-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.28
Rot. Bonds13

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

4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 40826915) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID40826915
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCCCC)n2-c2ccccc2OC)cc1
InChIInChI=1S/C25H32N4O3S/c1-4-6-16-32-20-14-12-19(13-15-20)24(30)26-18-23-27-28-25(33-17-7-5-2)29(23)21-10-8-9-11-22(21)31-3/h8-15H,4-7,16-18H2,1-3H3,(H,26,30)
InChIKeyFOQOJJXIUVTTMW-UHFFFAOYSA-N
XLogP5.28
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911446
4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912656
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 23990597
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913995
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
ethyl 4-[[2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23965684
3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911491

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 40826915) is 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCCCC)n2-c2ccccc2OC)cc1.
What is the InChIKey of 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is FOQOJJXIUVTTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-6-16-32-20-14-12-19(13-15-20)24(30)26-18-23-27-28-25(33-17-7-5-2)29(23)21-10-8-9-11-22(21)31-3/h8-15H,4-7,16-18H2,1-3H3,(H,26,30).
What are the key properties of 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 468.62 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 40826915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).