[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate

C17H13BrN4O4 — CID 169404005

IUPAC[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H13BrN4O4/c1-25-12-8-10(13-14(16(19)23)21-22-20-13)7-11(18)15(12)26-17(24)9-5-3-2-4-6-9/h2-8H,1H3,(H2,19,23)(H,20,21,22)
InChIKeyPDCKVRIOEVQWNX-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.56
Rot. Bonds5

About [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate

[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate (PubChem CID 169404005) has the molecular formula C17H13BrN4O4 and a molecular weight of 417.22 g/mol. Its IUPAC name is [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
PubChem CID169404005
Molecular FormulaC17H13BrN4O4
Molecular Weight417.22 g/mol
Exact Mass416.01
IUPAC Name[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H13BrN4O4/c1-25-12-8-10(13-14(16(19)23)21-22-20-13)7-11(18)15(12)26-17(24)9-5-3-2-4-6-9/h2-8H,1H3,(H2,19,23)(H,20,21,22)
InChIKeyPDCKVRIOEVQWNX-UHFFFAOYSA-N
XLogP2.56
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
CID 169404014
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
CID 169404065
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169403795
5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404020
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 4-methylbenzoate
CID 169403764
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404022
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate
CID 169403763
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 169403892
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate?
The IUPAC name of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate (CID 169404005) is [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate.
What is the SMILES notation for [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate?
The canonical SMILES for [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate is COc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate?
The InChIKey is PDCKVRIOEVQWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O4/c1-25-12-8-10(13-14(16(19)23)21-22-20-13)7-11(18)15(12)26-17(24)9-5-3-2-4-6-9/h2-8H,1H3,(H2,19,23)(H,20,21,22).
What are the key properties of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate?
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate has a molecular weight of 417.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate is sourced from PubChem (CID 169404005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).