1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide

C19H17BrFN5O3 — CID 53335329

IUPAC1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C
InChIInChI=1S/C19H17BrFN5O3/c1-11-18(19(28)23-15-5-3-4-6-16(15)29-2)24-25-26(11)10-17(27)22-14-8-7-12(20)9-13(14)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyVESOUIVUGZGQSG-UHFFFAOYSA-N
MW462.28 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide

1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53335329) has the molecular formula C19H17BrFN5O3 and a molecular weight of 462.28 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53335329
Molecular FormulaC19H17BrFN5O3
Molecular Weight462.28 g/mol
Exact Mass461.05
IUPAC Name1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C
InChIInChI=1S/C19H17BrFN5O3/c1-11-18(19(28)23-15-5-3-4-6-16(15)29-2)24-25-26(11)10-17(27)22-14-8-7-12(20)9-13(14)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyVESOUIVUGZGQSG-UHFFFAOYSA-N
XLogP3.39
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366120
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366234
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335114
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-N-(2-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366258
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366135
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
N-(2,5-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365864
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 53335329) is 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C.
What is the InChIKey of 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is VESOUIVUGZGQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O3/c1-11-18(19(28)23-15-5-3-4-6-16(15)29-2)24-25-26(11)10-17(27)22-14-8-7-12(20)9-13(14)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 462.28 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).