N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C20H19Cl2N5O4 — CID 53335205

IUPACN-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1OC
InChIInChI=1S/C20H19Cl2N5O4/c1-11-19(20(29)24-15-8-12(21)4-6-14(15)22)25-26-27(11)10-18(28)23-13-5-7-16(30-2)17(9-13)31-3/h4-9H,10H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyOIONJPTVDAIMEE-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.80
Rot. Bonds7

About N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53335205) has the molecular formula C20H19Cl2N5O4 and a molecular weight of 464.31 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53335205
Molecular FormulaC20H19Cl2N5O4
Molecular Weight464.31 g/mol
Exact Mass463.08
IUPAC NameN-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1OC
InChIInChI=1S/C20H19Cl2N5O4/c1-11-19(20(29)24-15-8-12(21)4-6-14(15)22)25-26-27(11)10-18(28)23-13-5-7-16(30-2)17(9-13)31-3/h4-9H,10H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyOIONJPTVDAIMEE-UHFFFAOYSA-N
XLogP3.80
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365864
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335370
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335231
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335238
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335114
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53335205) is N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1OC.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is OIONJPTVDAIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O4/c1-11-19(20(29)24-15-8-12(21)4-6-14(15)22)25-26-27(11)10-18(28)23-13-5-7-16(30-2)17(9-13)31-3/h4-9H,10H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 464.31 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).