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

C20H22N4O2S — CID 7085582

IUPACN-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-6-5-7-17(14(13)2)24-18(22-23-20(24)27-4)12-21-19(25)15-8-10-16(26-3)11-9-15/h5-11H,12H2,1-4H3,(H,21,25)
InChIKeyWEOBSGSPORYMEO-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.54
Rot. Bonds6

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

N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 7085582) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID7085582
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-6-5-7-17(14(13)2)24-18(22-23-20(24)27-4)12-21-19(25)15-8-10-16(26-3)11-9-15/h5-11H,12H2,1-4H3,(H,21,25)
InChIKeyWEOBSGSPORYMEO-UHFFFAOYSA-N
XLogP3.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 23934052
N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 23796730
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 41048602
N-[[4-(3-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827351
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 40999046
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide
CID 42166338
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3516409
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44912537
2,3,4-trimethoxy-N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 42362743
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 7085582) is N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SC)n2-c2cccc(C)c2C)cc1.
What is the InChIKey of N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is WEOBSGSPORYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-6-5-7-17(14(13)2)24-18(22-23-20(24)27-4)12-21-19(25)15-8-10-16(26-3)11-9-15/h5-11H,12H2,1-4H3,(H,21,25).
What are the key properties of N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 382.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 7085582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).