3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine

C12H12BrF3N4O — CID 139879376

IUPAC3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCOC(C)n1nc(-c2ncccc2Br)nc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N4O/c1-3-21-7(2)20-11(12(14,15)16)18-10(19-20)9-8(13)5-4-6-17-9/h4-7H,3H2,1-2H3
InChIKeyKJQGQHMXJUAVTD-UHFFFAOYSA-N
MW365.15 g/mol
LogP3.68
Rot. Bonds4

About 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine

3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 139879376) has the molecular formula C12H12BrF3N4O and a molecular weight of 365.15 g/mol. Its IUPAC name is 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID139879376
Molecular FormulaC12H12BrF3N4O
Molecular Weight365.15 g/mol
Exact Mass364.01
IUPAC Name3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCOC(C)n1nc(-c2ncccc2Br)nc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N4O/c1-3-21-7(2)20-11(12(14,15)16)18-10(19-20)9-8(13)5-4-6-17-9/h4-7H,3H2,1-2H3
InChIKeyKJQGQHMXJUAVTD-UHFFFAOYSA-N
XLogP3.68
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 139307510
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CID 75524020
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CID 58118956
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CID 59512692
CID 59512692
CID 59757553
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CID 66926163
CID 66926163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine (CID 139879376) is 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine is CCOC(C)n1nc(-c2ncccc2Br)nc1C(F)(F)F.
What is the InChIKey of 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KJQGQHMXJUAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4O/c1-3-21-7(2)20-11(12(14,15)16)18-10(19-20)9-8(13)5-4-6-17-9/h4-7H,3H2,1-2H3.
What are the key properties of 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 365.15 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 139879376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).