2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C21H25N5O4S — CID 4314426

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2N)cc(OC)c1OC
InChIInChI=1S/C21H25N5O4S/c1-12-6-7-15(8-13(12)2)23-18(27)11-31-21-25-24-20(26(21)22)14-9-16(28-3)19(30-5)17(10-14)29-4/h6-10H,11,22H2,1-5H3,(H,23,27)
InChIKeyKLJWNMJYFQIZLX-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.03
Rot. Bonds8

About 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 4314426) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID4314426
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2N)cc(OC)c1OC
InChIInChI=1S/C21H25N5O4S/c1-12-6-7-15(8-13(12)2)23-18(27)11-31-21-25-24-20(26(21)22)14-9-16(28-3)19(30-5)17(10-14)29-4/h6-10H,11,22H2,1-5H3,(H,23,27)
InChIKeyKLJWNMJYFQIZLX-UHFFFAOYSA-N
XLogP3.03
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-amino-5-(3-ethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(3,5-dimethoxyphenyl) acetamide
CID 662732
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 662994
2-{[4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 663055
[4-Phenyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 984203
2-{[4-amino-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 1990048
2-[4-Amino-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1995603
2-{[5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 2219428
2-[4-amino-5-(3,4,5-trimethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(2-methoxyphe nyl)acetamide
CID 16439445
2-[4-amino-5-(3,4,5-trimethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(4-methylphen yl)acetamide
CID 16439454
2-[4-amino-5-(3,4,5-trimethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(4-ethylpheny l)acetamide
CID 16439470
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 155526639
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1317277

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 4314426) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is KLJWNMJYFQIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-12-6-7-15(8-13(12)2)23-18(27)11-31-21-25-24-20(26(21)22)14-9-16(28-3)19(30-5)17(10-14)29-4/h6-10H,11,22H2,1-5H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 443.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4314426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).