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

C24H24N4O2S — CID 1170397

IUPACN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-29-21-12-8-19(9-13-21)25-16-23-26-27-24(31-17-18-6-4-3-5-7-18)28(23)20-10-14-22(30-2)15-11-20/h3-15,25H,16-17H2,1-2H3
InChIKeyIFJGGROVKISORJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.19
Rot. Bonds9

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

N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline (PubChem CID 1170397) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
PubChem CID1170397
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-29-21-12-8-19(9-13-21)25-16-23-26-27-24(31-17-18-6-4-3-5-7-18)28(23)20-10-14-22(30-2)15-11-20/h3-15,25H,16-17H2,1-2H3
InChIKeyIFJGGROVKISORJ-UHFFFAOYSA-N
XLogP5.19
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
Asn02563583
CID 3167869
4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 647082
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
CID 3167444

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline (CID 1170397) is N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline is COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
The InChIKey is IFJGGROVKISORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-29-21-12-8-19(9-13-21)25-16-23-26-27-24(31-17-18-6-4-3-5-7-18)28(23)20-10-14-22(30-2)15-11-20/h3-15,25H,16-17H2,1-2H3.
What are the key properties of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline?
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline has a molecular weight of 432.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 1170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).