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

C20H23N5O3S — CID 8647614

IUPAC2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCc3ccccc3C)n2N)c(OC)c1
InChIInChI=1S/C20H23N5O3S/c1-13-6-4-5-7-14(13)11-22-18(26)12-29-20-24-23-19(25(20)21)16-9-8-15(27-2)10-17(16)28-3/h4-10H,11-12,21H2,1-3H3,(H,22,26)
InChIKeyZUUGTKRVRMVTAO-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.39
Rot. Bonds8

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

2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 8647614) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID8647614
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCc3ccccc3C)n2N)c(OC)c1
InChIInChI=1S/C20H23N5O3S/c1-13-6-4-5-7-14(13)11-22-18(26)12-29-20-24-23-19(25(20)21)16-9-8-15(27-2)10-17(16)28-3/h4-10H,11-12,21H2,1-3H3,(H,22,26)
InChIKeyZUUGTKRVRMVTAO-UHFFFAOYSA-N
XLogP2.39
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 8851601
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 27965760
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 39949474
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 84602258
(2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9384065
2-(2,5-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 78806562
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46858826
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2485902
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 30653293
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 2705866
4-methoxy-2-[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]benzamide
CID 47014361
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide (CID 8647614) is 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3C)n2N)c(OC)c1.
What is the InChIKey of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is ZUUGTKRVRMVTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-6-4-5-7-14(13)11-22-18(26)12-29-20-24-23-19(25(20)21)16-9-8-15(27-2)10-17(16)28-3/h4-10H,11-12,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide?
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 8647614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).