N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide

C21H23BrN4O2S — CID 40826916

IUPACN-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN4O2S/c1-3-4-13-28-18-11-5-15(6-12-18)20(27)23-14-19-24-25-21(29-2)26(19)17-9-7-16(22)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)
InChIKeySYIWMNJKZWWDFL-UHFFFAOYSA-N
MW475.41 g/mol
LogP4.86
Rot. Bonds9

About N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide

N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide (PubChem CID 40826916) has the molecular formula C21H23BrN4O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
PubChem CID40826916
Molecular FormulaC21H23BrN4O2S
Molecular Weight475.41 g/mol
Exact Mass474.07
IUPAC NameN-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN4O2S/c1-3-4-13-28-18-11-5-15(6-12-18)20(27)23-14-19-24-25-21(29-2)26(19)17-9-7-16(22)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)
InChIKeySYIWMNJKZWWDFL-UHFFFAOYSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.86
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

N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552995
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
4-butoxy-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912664
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide
CID 42166338
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
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826915

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide (CID 40826916) is N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NCc2nnc(SC)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?
The InChIKey is SYIWMNJKZWWDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2S/c1-3-4-13-28-18-11-5-15(6-12-18)20(27)23-14-19-24-25-21(29-2)26(19)17-9-7-16(22)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?
N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide has a molecular weight of 475.41 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide is sourced from PubChem (CID 40826916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).