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

C18H15BrN4O4 — CID 169404014

IUPAC[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
SMILESCCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C18H15BrN4O4/c1-2-26-13-9-11(14-15(17(20)24)22-23-21-14)8-12(19)16(13)27-18(25)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,20,24)(H,21,22,23)
InChIKeyVQAOOWXVQYLRMT-UHFFFAOYSA-N
MW431.25 g/mol
LogP2.95
Rot. Bonds6

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

[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate (PubChem CID 169404014) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
PubChem CID169404014
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate
SMILESCCOc1cc(-c2n[nH]nc2C(N)=O)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C18H15BrN4O4/c1-2-26-13-9-11(14-15(17(20)24)22-23-21-14)8-12(19)16(13)27-18(25)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,20,24)(H,21,22,23)
InChIKeyVQAOOWXVQYLRMT-UHFFFAOYSA-N
XLogP2.95
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 52.95
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-methoxyphenyl] benzoate
CID 169404005
[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-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-[3-bromo-5-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404020
2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 169403495
[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
CID 168592087
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169403417
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
CID 91689864
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 4-methylbenzoate
CID 169403764

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate?
The IUPAC name of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate (CID 169404014) is [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate.
What is the SMILES notation for [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate?
The canonical SMILES for [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate is CCOc1cc(-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-ethoxyphenyl] benzoate?
The InChIKey is VQAOOWXVQYLRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-2-26-13-9-11(14-15(17(20)24)22-23-21-14)8-12(19)16(13)27-18(25)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,20,24)(H,21,22,23).
What are the key properties of [2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate?
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-ethoxyphenyl] benzoate has a molecular weight of 431.25 g/mol, XLogP of 2.95, 6 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-ethoxyphenyl] benzoate is sourced from PubChem (CID 169404014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).