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

C21H24N4O4S — CID 42362743

IUPAC2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC)n2-c2ccccc2C)c(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-13-8-6-7-9-15(13)25-17(23-24-21(25)30-5)12-22-20(26)14-10-11-16(27-2)19(29-4)18(14)28-3/h6-11H,12H2,1-5H3,(H,22,26)
InChIKeyUOEUREDFADVFDQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.25
Rot. Bonds8

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

2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 42362743) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID42362743
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC)n2-c2ccccc2C)c(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-13-8-6-7-9-15(13)25-17(23-24-21(25)30-5)12-22-20(26)14-10-11-16(27-2)19(29-4)18(14)28-3/h6-11H,12H2,1-5H3,(H,22,26)
InChIKeyUOEUREDFADVFDQ-UHFFFAOYSA-N
XLogP3.25
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 42421120
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 42331176
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 26349880
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
2,3,4-trimethoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598793
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660288
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
CID 42277593
N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trimethoxybenzamide
CID 32775718

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 42362743) is 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SC)n2-c2ccccc2C)c(OC)c1OC.
What is the InChIKey of 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is UOEUREDFADVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-8-6-7-9-15(13)25-17(23-24-21(25)30-5)12-22-20(26)14-10-11-16(27-2)19(29-4)18(14)28-3/h6-11H,12H2,1-5H3,(H,22,26).
What are the key properties of 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 42362743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).