2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine

C12H12ClF3N4O — CID 135265633

IUPAC2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCCOCn1nc(-c2ccc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N4O/c1-2-5-21-7-20-11(12(14,15)16)18-10(19-20)8-3-4-9(13)17-6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyWMAWNMUBLNVQRA-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.40
Rot. Bonds5

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

2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 135265633) has the molecular formula C12H12ClF3N4O and a molecular weight of 320.70 g/mol. Its IUPAC name is 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID135265633
Molecular FormulaC12H12ClF3N4O
Molecular Weight320.70 g/mol
Exact Mass320.07
IUPAC Name2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCCOCn1nc(-c2ccc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N4O/c1-2-5-21-7-20-11(12(14,15)16)18-10(19-20)8-3-4-9(13)17-6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyWMAWNMUBLNVQRA-UHFFFAOYSA-N
XLogP3.40
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine (CID 135265633) is 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine is CCCOCn1nc(-c2ccc(Cl)nc2)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WMAWNMUBLNVQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O/c1-2-5-21-7-20-11(12(14,15)16)18-10(19-20)8-3-4-9(13)17-6-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine?
2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 320.70 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(propoxymethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 135265633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).