ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate

C12H11ClN4O3 — CID 18358857

IUPACethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H11ClN4O3/c1-2-20-12(19)10-9(15-17-16-10)11(18)7-4-3-6(13)5-8(7)14/h3-5H,2,14H2,1H3,(H,15,16,17)
InChIKeyPFWOUMSWPUDIPR-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.45
Rot. Bonds4

About ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate

ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate (PubChem CID 18358857) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
PubChem CID18358857
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Nameethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H11ClN4O3/c1-2-20-12(19)10-9(15-17-16-10)11(18)7-4-3-6(13)5-8(7)14/h3-5H,2,14H2,1H3,(H,15,16,17)
InChIKeyPFWOUMSWPUDIPR-UHFFFAOYSA-N
XLogP1.45
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate (CID 18358857) is ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(=O)c1ccc(Cl)cc1N.
What is the InChIKey of ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate?
The InChIKey is PFWOUMSWPUDIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-20-12(19)10-9(15-17-16-10)11(18)7-4-3-6(13)5-8(7)14/h3-5H,2,14H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate has a molecular weight of 294.70 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 18358857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).