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

C20H21FN6O4 — CID 20923600

IUPAC5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(F)c3)c2N)c(OC)c1
InChIInChI=1S/C20H21FN6O4/c1-11-4-5-12(8-14(11)21)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-7-6-13(30-2)9-16(15)31-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyDJRBCZGQPLYFMW-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.22
Rot. Bonds7

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

5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 20923600) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID20923600
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(F)c3)c2N)c(OC)c1
InChIInChI=1S/C20H21FN6O4/c1-11-4-5-12(8-14(11)21)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-7-6-13(30-2)9-16(15)31-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyDJRBCZGQPLYFMW-UHFFFAOYSA-N
XLogP2.22
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923599
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923601
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
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-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 20923600) is 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(F)c3)c2N)c(OC)c1.
What is the InChIKey of 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is DJRBCZGQPLYFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-11-4-5-12(8-14(11)21)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-7-6-13(30-2)9-16(15)31-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 20923600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).