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

C21H22N4O3 — CID 43055005

IUPACmethyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1C
InChIInChI=1S/C21H22N4O3/c1-12-9-10-18(13(2)11-12)25-23-15(4)19(24-25)20(26)22-17-8-6-7-16(14(17)3)21(27)28-5/h6-11H,1-5H3,(H,22,26)
InChIKeyFNDAHXYDYFKOQP-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.54
Rot. Bonds4

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

methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate (PubChem CID 43055005) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate
PubChem CID43055005
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1C
InChIInChI=1S/C21H22N4O3/c1-12-9-10-18(13(2)11-12)25-23-15(4)19(24-25)20(26)22-17-8-6-7-16(14(17)3)21(27)28-5/h6-11H,1-5H3,(H,22,26)
InChIKeyFNDAHXYDYFKOQP-UHFFFAOYSA-N
XLogP3.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 30847810
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 42058107
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207
2-(2,4-dimethylphenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 46806969
methyl 2-methyl-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)amino]benzoate
CID 25353217
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981110
2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
CID 55647317
methyl 3-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-methylbenzoate
CID 100717665
2-(2,4-dimethylphenyl)-5-methyl-N-(2-propan-2-ylpyrazol-3-yl)triazole-4-carboxamide
CID 30183644
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
2-(2,4-dimethylphenyl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 34870555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate (CID 43055005) is methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1C.
What is the InChIKey of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate?
The InChIKey is FNDAHXYDYFKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-9-10-18(13(2)11-12)25-23-15(4)19(24-25)20(26)22-17-8-6-7-16(14(17)3)21(27)28-5/h6-11H,1-5H3,(H,22,26).
What are the key properties of methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate?
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate has a molecular weight of 378.43 g/mol, XLogP of 3.54, 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]-2-methylbenzoate is sourced from PubChem (CID 43055005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).