methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

C20H20N4O3 — CID 30847810

IUPACmethyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1
InChIInChI=1S/C20H20N4O3/c1-12-8-9-17(13(2)10-12)24-22-14(3)18(23-24)19(25)21-16-7-5-6-15(11-16)20(26)27-4/h5-11H,1-4H3,(H,21,25)
InChIKeyXDOSSYFFYIQOEO-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.23
Rot. Bonds4

About methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (PubChem CID 30847810) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
PubChem CID30847810
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1
InChIInChI=1S/C20H20N4O3/c1-12-8-9-17(13(2)10-12)24-22-14(3)18(23-24)19(25)21-16-7-5-6-15(11-16)20(26)27-4/h5-11H,1-4H3,(H,21,25)
InChIKeyXDOSSYFFYIQOEO-UHFFFAOYSA-N
XLogP3.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dimethylphenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 46806969
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate
CID 43055005
2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide
CID 38313943
2-(2,4-dimethylphenyl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 34870555
N-[4-(cyclopropylcarbamoyl)phenyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46553835
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46547800
methyl 3-[(2,6-dimethylquinoline-3-carbonyl)amino]benzoate
CID 34059816
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
methyl 3-[(4-methyl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 110861628

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (CID 30847810) is methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1.
What is the InChIKey of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The InChIKey is XDOSSYFFYIQOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-8-9-17(13(2)10-12)24-22-14(3)18(23-24)19(25)21-16-7-5-6-15(11-16)20(26)27-4/h5-11H,1-4H3,(H,21,25).
What are the key properties of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 30847810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).