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

C20H22N4O3S — CID 2671205

IUPACN-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-22-23-20(24(14)16-6-10-18(27-3)11-7-16)28-13-19(25)21-12-15-4-8-17(26-2)9-5-15/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyXEEQXURWROFLGS-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.00
Rot. Bonds8

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

N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2671205) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2671205
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-22-23-20(24(14)16-6-10-18(27-3)11-7-16)28-13-19(25)21-12-15-4-8-17(26-2)9-5-15/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyXEEQXURWROFLGS-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55688609
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide
CID 6498707
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338621
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 42989494
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30735800
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
4-methoxy-N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3144957

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2671205) is N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XEEQXURWROFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-22-23-20(24(14)16-6-10-18(27-3)11-7-16)28-13-19(25)21-12-15-4-8-17(26-2)9-5-15/h4-11H,12-13H2,1-3H3,(H,21,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2671205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).