N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C25H24N4O2S — CID 40827452

IUPACN-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C25H24N4O2S/c1-18-7-6-10-21(15-18)29-23(16-26-24(30)20-11-13-22(31-2)14-12-20)27-28-25(29)32-17-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyKWYKCBWEQMCSFP-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.81
Rot. Bonds8

About N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 40827452) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID40827452
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C25H24N4O2S/c1-18-7-6-10-21(15-18)29-23(16-26-24(30)20-11-13-22(31-2)14-12-20)27-28-25(29)32-17-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyKWYKCBWEQMCSFP-UHFFFAOYSA-N
XLogP4.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913995
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4007113

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 40827452) is N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCc3ccccc3)n2-c2cccc(C)c2)cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is KWYKCBWEQMCSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-18-7-6-10-21(15-18)29-23(16-26-24(30)20-11-13-22(31-2)14-12-20)27-28-25(29)32-17-19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 444.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 40827452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).