ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate

C16H11Cl2FN4O2 — CID 139226281

IUPACethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)nc2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11Cl2FN4O2/c1-2-25-16(24)15-14(9-3-6-13(18)20-8-9)21-22-23(15)10-4-5-12(19)11(17)7-10/h3-8H,2H2,1H3
InChIKeyWJPXNILQHLIITD-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.95
Rot. Bonds4

About ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate

ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate (PubChem CID 139226281) has the molecular formula C16H11Cl2FN4O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate
PubChem CID139226281
Molecular FormulaC16H11Cl2FN4O2
Molecular Weight381.19 g/mol
Exact Mass380.02
IUPAC Nameethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)nc2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11Cl2FN4O2/c1-2-25-16(24)15-14(9-3-6-13(18)20-8-9)21-22-23(15)10-4-5-12(19)11(17)7-10/h3-8H,2H2,1H3
InChIKeyWJPXNILQHLIITD-UHFFFAOYSA-N
XLogP3.95
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate (CID 139226281) is ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)nc2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate?
The InChIKey is WJPXNILQHLIITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4O2/c1-2-25-16(24)15-14(9-3-6-13(18)20-8-9)21-22-23(15)10-4-5-12(19)11(17)7-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate?
ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate has a molecular weight of 381.19 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-fluorophenyl)-5-(6-chloro-3-pyridinyl)triazole-4-carboxylate is sourced from PubChem (CID 139226281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).