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

C23H20N6O4 — CID 127031218

IUPACmethyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccn4)nn3)ccc2O)c1
InChIInChI=1S/C23H20N6O4/c1-33-23(32)15-5-4-6-16(11-15)26-22(31)19-12-18(8-9-20(19)30)29-14-17(27-28-29)13-25-21-7-2-3-10-24-21/h2-12,14,30H,13H2,1H3,(H,24,25)(H,26,31)
InChIKeyHMYNNUAMSUYMGE-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.02
Rot. Bonds7

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

methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127031218) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127031218
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccn4)nn3)ccc2O)c1
InChIInChI=1S/C23H20N6O4/c1-33-23(32)15-5-4-6-16(11-15)26-22(31)19-12-18(8-9-20(19)30)29-14-17(27-28-29)13-25-21-7-2-3-10-24-21/h2-12,14,30H,13H2,1H3,(H,24,25)(H,26,31)
InChIKeyHMYNNUAMSUYMGE-UHFFFAOYSA-N
XLogP3.02
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127031218) is methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccn4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is HMYNNUAMSUYMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-33-23(32)15-5-4-6-16(11-15)26-22(31)19-12-18(8-9-20(19)30)29-14-17(27-28-29)13-25-21-7-2-3-10-24-21/h2-12,14,30H,13H2,1H3,(H,24,25)(H,26,31).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 444.45 g/mol, XLogP of 3.02, 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-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127031218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).