2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine

C13H11ClF4N4 — CID 172610171

IUPAC2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine
SMILESCn1cnnc1C(F)(c1cc(Cl)nc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H11ClF4N4/c1-22-6-19-21-11(22)12(15,7-2-3-7)8-4-9(13(16,17)18)20-10(14)5-8/h4-7H,2-3H2,1H3
InChIKeyYHHMLWVVEBRHFB-UHFFFAOYSA-N
MW334.70 g/mol
LogP3.51
Rot. Bonds3

About 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine

2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine (PubChem CID 172610171) has the molecular formula C13H11ClF4N4 and a molecular weight of 334.70 g/mol. Its IUPAC name is 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine
PubChem CID172610171
Molecular FormulaC13H11ClF4N4
Molecular Weight334.70 g/mol
Exact Mass334.06
IUPAC Name2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine
SMILESCn1cnnc1C(F)(c1cc(Cl)nc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H11ClF4N4/c1-22-6-19-21-11(22)12(15,7-2-3-7)8-4-9(13(16,17)18)20-10(14)5-8/h4-7H,2-3H2,1H3
InChIKeyYHHMLWVVEBRHFB-UHFFFAOYSA-N
XLogP3.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine (CID 172610171) is 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine is Cn1cnnc1C(F)(c1cc(Cl)nc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is YHHMLWVVEBRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF4N4/c1-22-6-19-21-11(22)12(15,7-2-3-7)8-4-9(13(16,17)18)20-10(14)5-8/h4-7H,2-3H2,1H3.
What are the key properties of 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine?
2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 334.70 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 172610171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).