1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine

C13H19F3N4O — CID 178142897

IUPAC1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine
SMILESCN1CCC=C(c2ncn(CCOCCC(F)(F)F)n2)C1
InChIInChI=1S/C13H19F3N4O/c1-19-5-2-3-11(9-19)12-17-10-20(18-12)6-8-21-7-4-13(14,15)16/h3,10H,2,4-9H2,1H3
InChIKeyQXQVYHYOXOXITG-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.97
Rot. Bonds6

About 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine

1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine (PubChem CID 178142897) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine
PubChem CID178142897
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine
SMILESCN1CCC=C(c2ncn(CCOCCC(F)(F)F)n2)C1
InChIInChI=1S/C13H19F3N4O/c1-19-5-2-3-11(9-19)12-17-10-20(18-12)6-8-21-7-4-13(14,15)16/h3,10H,2,4-9H2,1H3
InChIKeyQXQVYHYOXOXITG-UHFFFAOYSA-N
XLogP1.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine (CID 178142897) is 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine is CN1CCC=C(c2ncn(CCOCCC(F)(F)F)n2)C1.
What is the InChIKey of 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine?
The InChIKey is QXQVYHYOXOXITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-19-5-2-3-11(9-19)12-17-10-20(18-12)6-8-21-7-4-13(14,15)16/h3,10H,2,4-9H2,1H3.
What are the key properties of 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine?
1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine has a molecular weight of 304.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[1-[2-(3,3,3-trifluoropropoxy)ethyl]-1,2,4-triazol-3-yl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 178142897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).