methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate

C18H16N4O3 — CID 15944111

IUPACmethyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3)c2C)c1
InChIInChI=1S/C18H16N4O3/c1-12-16(20-21-22(12)15-9-4-3-5-10-15)17(23)19-14-8-6-7-13(11-14)18(24)25-2/h3-11H,1-2H3,(H,19,23)
InChIKeyRNGBVJJTPDFPMK-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate

methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate (PubChem CID 15944111) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
PubChem CID15944111
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3)c2C)c1
InChIInChI=1S/C18H16N4O3/c1-12-16(20-21-22(12)15-9-4-3-5-10-15)17(23)19-14-8-6-7-13(11-14)18(24)25-2/h3-11H,1-2H3,(H,19,23)
InChIKeyRNGBVJJTPDFPMK-UHFFFAOYSA-N
XLogP2.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649515
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981
ethyl 3-[[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16648450
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
5-methyl-1-phenyl-N-[3-(3-phenyl-1,2-oxazol-5-yl)phenyl]triazole-4-carboxamide
CID 71547193
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate (CID 15944111) is methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3)c2C)c1.
What is the InChIKey of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate?
The InChIKey is RNGBVJJTPDFPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-16(20-21-22(12)15-9-4-3-5-10-15)17(23)19-14-8-6-7-13(11-14)18(24)25-2/h3-11H,1-2H3,(H,19,23).
What are the key properties of methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate?
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 15944111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).