N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4O3S — CID 38377393

IUPACN-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)cc1OCC
InChIInChI=1S/C22H26N4O3S/c1-5-28-19-10-8-17(12-20(19)29-6-2)24-21(27)13-30-22-25-23-14-26(22)18-9-7-15(3)16(4)11-18/h7-12,14H,5-6,13H2,1-4H3,(H,24,27)
InChIKeyZTDQFROJEKWNDL-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.41
Rot. Bonds9

About N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 38377393) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID38377393
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)cc1OCC
InChIInChI=1S/C22H26N4O3S/c1-5-28-19-10-8-17(12-20(19)29-6-2)24-21(27)13-30-22-25-23-14-26(22)18-9-7-15(3)16(4)11-18/h7-12,14H,5-6,13H2,1-4H3,(H,24,27)
InChIKeyZTDQFROJEKWNDL-UHFFFAOYSA-N
XLogP4.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 24663674
N-(3-acetamido-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55746745
N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8988171
3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 51326113
N-cyclopentyl-4-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55820017
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55534566
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 112808457
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 38377393) is N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZTDQFROJEKWNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-28-19-10-8-17(12-20(19)29-6-2)24-21(27)13-30-22-25-23-14-26(22)18-9-7-15(3)16(4)11-18/h7-12,14H,5-6,13H2,1-4H3,(H,24,27).
What are the key properties of N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 38377393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).