5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide

C20H21FN6O2 — CID 20923733

IUPAC5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2N)cc1C
InChIInChI=1S/C20H21FN6O2/c1-11-4-6-14(8-13(11)3)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-7-5-12(2)16(21)9-15/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyIAIZSRXYIRKQES-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.82
Rot. Bonds5

About 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide

5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide (PubChem CID 20923733) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
PubChem CID20923733
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2N)cc1C
InChIInChI=1S/C20H21FN6O2/c1-11-4-6-14(8-13(11)3)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-7-5-12(2)16(21)9-15/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyIAIZSRXYIRKQES-UHFFFAOYSA-N
XLogP2.82
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923600
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923758
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide (CID 20923733) is 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2N)cc1C.
What is the InChIKey of 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The InChIKey is IAIZSRXYIRKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11-4-6-14(8-13(11)3)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-7-5-12(2)16(21)9-15/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20923733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).