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

C21H26N6O4 — CID 162650238

IUPAC2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCOc1cc(-c2nc(N)n(CC(=O)Nc3ccc(N(C)C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-26(2)15-8-6-14(7-9-15)23-18(28)12-27-21(22)24-20(25-27)13-10-16(29-3)19(31-5)17(11-13)30-4/h6-11H,12H2,1-5H3,(H,23,28)(H2,22,24,25)
InChIKeyLSLZFPRQYZRFDW-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.26
Rot. Bonds8

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

2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 162650238) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID162650238
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCOc1cc(-c2nc(N)n(CC(=O)Nc3ccc(N(C)C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-26(2)15-8-6-14(7-9-15)23-18(28)12-27-21(22)24-20(25-27)13-10-16(29-3)19(31-5)17(11-13)30-4/h6-11H,12H2,1-5H3,(H,23,28)(H2,22,24,25)
InChIKeyLSLZFPRQYZRFDW-UHFFFAOYSA-N
XLogP2.26
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 162654997
N-(4-methoxyphenyl)-2-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]acetamide
CID 41376671
2-(3-aminopyrazol-1-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 62102860
N-(3-chloro-4-methylphenyl)-2-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]acetamide
CID 16800204
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
N-(4-chlorophenyl)-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide
CID 39354909
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 122278568
2-[5-(4-methylphenyl)tetrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 9421161
N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665020
N-[4-(dimethylamino)phenyl]-N'-(2-methoxyphenyl)propanediamide
CID 108955540
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 162650238) is 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is COc1cc(-c2nc(N)n(CC(=O)Nc3ccc(N(C)C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is LSLZFPRQYZRFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-26(2)15-8-6-14(7-9-15)23-18(28)12-27-21(22)24-20(25-27)13-10-16(29-3)19(31-5)17(11-13)30-4/h6-11H,12H2,1-5H3,(H,23,28)(H2,22,24,25).
What are the key properties of 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 426.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 162650238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).