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

C19H18ClFN6O2 — CID 20923758

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c1
InChIInChI=1S/C19H18ClFN6O2/c1-10-3-4-11(2)15(7-10)24-16(28)9-27-18(22)17(25-26-27)19(29)23-12-5-6-14(21)13(20)8-12/h3-8H,9,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyMCYOAGRRBKFKIP-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.16
Rot. Bonds5

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

5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 20923758) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID20923758
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c1
InChIInChI=1S/C19H18ClFN6O2/c1-10-3-4-11(2)15(7-10)24-16(28)9-27-18(22)17(25-26-27)19(29)23-12-5-6-14(21)13(20)8-12/h3-8H,9,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyMCYOAGRRBKFKIP-UHFFFAOYSA-N
XLogP3.16
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 20853707
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20862542
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20923798
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 20923758) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c1.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is MCYOAGRRBKFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c1-10-3-4-11(2)15(7-10)24-16(28)9-27-18(22)17(25-26-27)19(29)23-12-5-6-14(21)13(20)8-12/h3-8H,9,22H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 20923758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).