methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate

C24H22N6O4 — CID 127029393

IUPACmethyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)ccn4)nn3)ccc2O)c1
InChIInChI=1S/C24H22N6O4/c1-15-8-9-25-22(10-15)26-13-18-14-30(29-28-18)19-6-7-21(31)20(12-19)23(32)27-17-5-3-4-16(11-17)24(33)34-2/h3-12,14,31H,13H2,1-2H3,(H,25,26)(H,27,32)
InChIKeyXLWVSVQKSFJWJN-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.33
Rot. Bonds7

About methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127029393) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127029393
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)ccn4)nn3)ccc2O)c1
InChIInChI=1S/C24H22N6O4/c1-15-8-9-25-22(10-15)26-13-18-14-30(29-28-18)19-6-7-21(31)20(12-19)23(32)27-17-5-3-4-16(11-17)24(33)34-2/h3-12,14,31H,13H2,1-2H3,(H,25,26)(H,27,32)
InChIKeyXLWVSVQKSFJWJN-UHFFFAOYSA-N
XLogP3.33
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate with MolForge

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Related Compounds

CID 127028484
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CID 127053399
CID 127053399
CID 90681010
CID 90681010
CID 118710475
CID 118710475
CID 127028483
CID 127028483
CID 127029997
CID 127029997
CID 127031218
CID 127031218
CID 127032078
CID 127032078
CID 118710479
CID 118710479
CID 118710483
CID 118710483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127029393) is methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)ccn4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is XLWVSVQKSFJWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-15-8-9-25-22(10-15)26-13-18-14-30(29-28-18)19-6-7-21(31)20(12-19)23(32)27-17-5-3-4-16(11-17)24(33)34-2/h3-12,14,31H,13H2,1-2H3,(H,25,26)(H,27,32).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 458.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127029393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).