N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C20H20FN5O3 — CID 53366189

IUPACN-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(F)ccc3C)c2C)c1
InChIInChI=1S/C20H20FN5O3/c1-12-7-8-14(21)9-17(12)23-20(28)19-13(2)26(25-24-19)11-18(27)22-15-5-4-6-16(10-15)29-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyUCFUPCFAMNYBSS-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.93
Rot. Bonds6

About N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53366189) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53366189
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(F)ccc3C)c2C)c1
InChIInChI=1S/C20H20FN5O3/c1-12-7-8-14(21)9-17(12)23-20(28)19-13(2)26(25-24-19)11-18(27)22-15-5-4-6-16(10-15)29-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyUCFUPCFAMNYBSS-UHFFFAOYSA-N
XLogP2.93
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335238
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366278
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335146
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53366189) is N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(F)ccc3C)c2C)c1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is UCFUPCFAMNYBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-12-7-8-14(21)9-17(12)23-20(28)19-13(2)26(25-24-19)11-18(27)22-15-5-4-6-16(10-15)29-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).