methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate

C17H13N5O2 — CID 11023597

IUPACmethyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(=[N+]=[N-])c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H13N5O2/c1-24-17(23)13-9-7-11(8-10-13)14(20-18)16-19-15(21-22-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21,22)
InChIKeyJHCAJXDXGDESLH-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.33
Rot. Bonds4

About methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate

methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate (PubChem CID 11023597) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
PubChem CID11023597
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Namemethyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(=[N+]=[N-])c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C17H13N5O2/c1-24-17(23)13-9-7-11(8-10-13)14(20-18)16-19-15(21-22-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21,22)
InChIKeyJHCAJXDXGDESLH-UHFFFAOYSA-N
XLogP2.33
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl benzoate azide
CID 161139797
methyl 4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzoate
CID 176827252
methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate
CID 10706333
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438
methyl 2-phenylazulene-6-carboxylate
CID 23257786
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-diphenylboranylbenzoate
CID 174031227

Frequently Asked Questions

What is the IUPAC name of methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate (CID 11023597) is methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate is COC(=O)c1ccc(C(=[N+]=[N-])c2nc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
The InChIKey is JHCAJXDXGDESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-24-17(23)13-9-7-11(8-10-13)14(20-18)16-19-15(21-22-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21,22).
What are the key properties of methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate?
methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate has a molecular weight of 319.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate is sourced from PubChem (CID 11023597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).