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

C21H23ClN4O2S — CID 18552995

IUPAC4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-3-4-12-28-18-10-8-15(9-11-18)20(27)23-14-19-24-25-21(29-2)26(19)17-7-5-6-16(22)13-17/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,27)
InChIKeyHFHNUBWRKPCAQQ-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.75
Rot. Bonds9

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

4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 18552995) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID18552995
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-3-4-12-28-18-10-8-15(9-11-18)20(27)23-14-19-24-25-21(29-2)26(19)17-7-5-6-16(22)13-17/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,27)
InChIKeyHFHNUBWRKPCAQQ-UHFFFAOYSA-N
XLogP4.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.75
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-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910898
N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 40826916
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913995
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911471
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2982109
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826915
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 18552995) is 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is HFHNUBWRKPCAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-3-4-12-28-18-10-8-15(9-11-18)20(27)23-14-19-24-25-21(29-2)26(19)17-7-5-6-16(22)13-17/h5-11,13H,3-4,12,14H2,1-2H3,(H,23,27).
What are the key properties of 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 430.96 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 18552995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).