ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate

C17H12ClF3N4O2 — CID 139226296

IUPACethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)nc1
InChIInChI=1S/C17H12ClF3N4O2/c1-2-27-16(26)14-15(10-6-7-13(18)22-9-10)25(24-23-14)12-5-3-4-11(8-12)17(19,20)21/h3-9H,2H2,1H3
InChIKeyBCLRTRLJPXJMFO-UHFFFAOYSA-N
MW396.76 g/mol
LogP4.18
Rot. Bonds4

About ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate

ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate (PubChem CID 139226296) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
PubChem CID139226296
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Nameethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)nc1
InChIInChI=1S/C17H12ClF3N4O2/c1-2-27-16(26)14-15(10-6-7-13(18)22-9-10)25(24-23-14)12-5-3-4-11(8-12)17(19,20)21/h3-9H,2H2,1H3
InChIKeyBCLRTRLJPXJMFO-UHFFFAOYSA-N
XLogP4.18
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.18
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 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate (CID 139226296) is ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)nc1.
What is the InChIKey of ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The InChIKey is BCLRTRLJPXJMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c1-2-27-16(26)14-15(10-6-7-13(18)22-9-10)25(24-23-14)12-5-3-4-11(8-12)17(19,20)21/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate?
ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate has a molecular weight of 396.76 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-chloro-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 139226296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).