N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide

C19H18FN5O2S — CID 53335146

IUPACN-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3F)c2C)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-18(19(27)22-16-9-4-3-8-15(16)20)23-24-25(12)11-17(26)21-13-6-5-7-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyNSOMNRPQXIFCNF-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.34
Rot. Bonds6

About N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide

N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 53335146) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID53335146
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3F)c2C)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-18(19(27)22-16-9-4-3-8-15(16)20)23-24-25(12)11-17(26)21-13-6-5-7-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyNSOMNRPQXIFCNF-UHFFFAOYSA-N
XLogP3.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335143
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366189
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335231
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335238
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 53335146) is N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide is CSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3F)c2C)c1.
What is the InChIKey of N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is NSOMNRPQXIFCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12-18(19(27)22-16-9-4-3-8-15(16)20)23-24-25(12)11-17(26)21-13-6-5-7-14(10-13)28-2/h3-10H,11H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 53335146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).