N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C19H16ClF2N5O2 — CID 53365974

IUPACN-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C
InChIInChI=1S/C19H16ClF2N5O2/c1-10-13(20)4-3-5-15(10)24-19(29)18-11(2)27(26-25-18)9-17(28)23-16-7-6-12(21)8-14(16)22/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyMCPPJEHMJATGKB-UHFFFAOYSA-N
MW419.82 g/mol
LogP3.72
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53365974) has the molecular formula C19H16ClF2N5O2 and a molecular weight of 419.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53365974
Molecular FormulaC19H16ClF2N5O2
Molecular Weight419.82 g/mol
Exact Mass419.10
IUPAC NameN-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C
InChIInChI=1S/C19H16ClF2N5O2/c1-10-13(20)4-3-5-15(10)24-19(29)18-11(2)27(26-25-18)9-17(28)23-16-7-6-12(21)8-14(16)22/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyMCPPJEHMJATGKB-UHFFFAOYSA-N
XLogP3.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335329
5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20853801
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335370
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365934
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335146
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53365974) is N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccc(F)cc2F)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is MCPPJEHMJATGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O2/c1-10-13(20)4-3-5-15(10)24-19(29)18-11(2)27(26-25-18)9-17(28)23-16-7-6-12(21)8-14(16)22/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 419.82 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53365974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).