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

C20H22N4O3S — CID 4536203

IUPACN-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCCSc1nnc(CNC(=O)c2cccc(OC)c2)n1-c1ccccc1OC
InChIInChI=1S/C20H22N4O3S/c1-4-28-20-23-22-18(24(20)16-10-5-6-11-17(16)27-3)13-21-19(25)14-8-7-9-15(12-14)26-2/h5-12H,4,13H2,1-3H3,(H,21,25)
InChIKeyHBAGTUURKQPHIV-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.33
Rot. Bonds8

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

N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 4536203) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
PubChem CID4536203
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCCSc1nnc(CNC(=O)c2cccc(OC)c2)n1-c1ccccc1OC
InChIInChI=1S/C20H22N4O3S/c1-4-28-20-23-22-18(24(20)16-10-5-6-11-17(16)27-3)13-21-19(25)14-8-7-9-15(12-14)26-2/h5-12H,4,13H2,1-3H3,(H,21,25)
InChIKeyHBAGTUURKQPHIV-UHFFFAOYSA-N
XLogP3.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4191670
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 44912743
3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913898
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826915
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911446
ethyl 2-[[(2S)-2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657342

Frequently Asked Questions

What is the IUPAC name of N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (CID 4536203) is N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is CCSc1nnc(CNC(=O)c2cccc(OC)c2)n1-c1ccccc1OC.
What is the InChIKey of N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The InChIKey is HBAGTUURKQPHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-28-20-23-22-18(24(20)16-10-5-6-11-17(16)27-3)13-21-19(25)14-8-7-9-15(12-14)26-2/h5-12H,4,13H2,1-3H3,(H,21,25).
What are the key properties of N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 398.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 4536203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).