methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate

C18H15FN4O3 — CID 99695986

IUPACmethyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN4O3/c1-22(16-6-4-3-5-14(16)18(25)26-2)17(24)15-11-20-23(21-15)13-9-7-12(19)8-10-13/h3-11H,1-2H3
InChIKeyFGZWGUUMXFFZCG-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate

methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate (PubChem CID 99695986) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate
PubChem CID99695986
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN4O3/c1-22(16-6-4-3-5-14(16)18(25)26-2)17(24)15-11-20-23(21-15)13-9-7-12(19)8-10-13/h3-11H,1-2H3
InChIKeyFGZWGUUMXFFZCG-UHFFFAOYSA-N
XLogP2.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[methyl(1H-pyrazole-4-carbonyl)amino]benzoate
CID 43623067
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[methyl-[2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carbonyl]amino]benzoate
CID 71791643
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
methyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-methylamino]benzoate
CID 43423135
(2-methoxyphenyl)-(2-phenyltriazol-4-yl)methanone
CID 105079964
2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154768
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
2-(4-fluorophenyl)-N-methylsulfonyltriazole-4-carboxamide
CID 146154734
(5-fluoro-2-methylphenyl)-(2-phenyltriazol-4-yl)methanone
CID 105095437
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
2-(4-fluorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 111566187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate (CID 99695986) is methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)c1cnn(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate?
The InChIKey is FGZWGUUMXFFZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-22(16-6-4-3-5-14(16)18(25)26-2)17(24)15-11-20-23(21-15)13-9-7-12(19)8-10-13/h3-11H,1-2H3.
What are the key properties of methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate?
methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate has a molecular weight of 354.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 99695986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).