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

C24H24N4OS — CID 1170366

IUPACN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline
SMILESCOc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H24N4OS/c1-18-8-10-20(11-9-18)25-16-23-26-27-24(30-17-19-6-4-3-5-7-19)28(23)21-12-14-22(29-2)15-13-21/h3-15,25H,16-17H2,1-2H3
InChIKeyHXOBYALENINJQU-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.49
Rot. Bonds8

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

N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline (PubChem CID 1170366) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline
PubChem CID1170366
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline
SMILESCOc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H24N4OS/c1-18-8-10-20(11-9-18)25-16-23-26-27-24(30-17-19-6-4-3-5-7-19)28(23)21-12-14-22(29-2)15-13-21/h3-15,25H,16-17H2,1-2H3
InChIKeyHXOBYALENINJQU-UHFFFAOYSA-N
XLogP5.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline with MolForge

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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
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-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
3-(4-Methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 137659335
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
N-(4-Methoxy-phenyl)-6-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 645323

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline (CID 1170366) is N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline is COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline?
The InChIKey is HXOBYALENINJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-18-8-10-20(11-9-18)25-16-23-26-27-24(30-17-19-6-4-3-5-7-19)28(23)21-12-14-22(29-2)15-13-21/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-methylaniline?
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline has a molecular weight of 416.55 g/mol, XLogP of 5.49, 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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methylaniline is sourced from PubChem (CID 1170366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).