methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate

C24H21N5O4 — CID 127029997

IUPACmethyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccc4)nn3)ccc2O)c1
InChIInChI=1S/C24H21N5O4/c1-33-24(32)16-6-5-9-18(12-16)26-23(31)21-13-20(10-11-22(21)30)29-15-19(27-28-29)14-25-17-7-3-2-4-8-17/h2-13,15,25,30H,14H2,1H3,(H,26,31)
InChIKeyBSAGYAQHAOUDAA-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.62
Rot. Bonds7

About methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate

methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (PubChem CID 127029997) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
PubChem CID127029997
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Namemethyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccc4)nn3)ccc2O)c1
InChIInChI=1S/C24H21N5O4/c1-33-24(32)16-6-5-9-18(12-16)26-23(31)21-13-20(10-11-22(21)30)29-15-19(27-28-29)14-25-17-7-3-2-4-8-17/h2-13,15,25,30H,14H2,1H3,(H,26,31)
InChIKeyBSAGYAQHAOUDAA-UHFFFAOYSA-N
XLogP3.62
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate with MolForge

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Related Compounds

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CID 178054633
methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
CID 155526327
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
methyl 3-[(2-benzoylbenzoyl)amino]benzoate
CID 26922776
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
ethyl 3-[(5-chloro-2-hydroxybenzoyl)amino]benzoate
CID 71508678
3-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62757929
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (CID 127029997) is methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccc4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The InChIKey is BSAGYAQHAOUDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-33-24(32)16-6-5-9-18(12-16)26-23(31)21-13-20(10-11-22(21)30)29-15-19(27-28-29)14-25-17-7-3-2-4-8-17/h2-13,15,25,30H,14H2,1H3,(H,26,31).
What are the key properties of methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate has a molecular weight of 443.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate is sourced from PubChem (CID 127029997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).