3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine

C8H6ClFN4 — CID 130496986

IUPAC3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine
SMILESFc1cncc(-n2cc(CCl)nn2)c1
InChIInChI=1S/C8H6ClFN4/c9-2-7-5-14(13-12-7)8-1-6(10)3-11-4-8/h1,3-5H,2H2
InChIKeyROGLLFQGVYLKSV-UHFFFAOYSA-N
MW212.62 g/mol
LogP1.54
Rot. Bonds2

About 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine

3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine (PubChem CID 130496986) has the molecular formula C8H6ClFN4 and a molecular weight of 212.62 g/mol. Its IUPAC name is 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine
PubChem CID130496986
Molecular FormulaC8H6ClFN4
Molecular Weight212.62 g/mol
Exact Mass212.03
IUPAC Name3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine
SMILESFc1cncc(-n2cc(CCl)nn2)c1
InChIInChI=1S/C8H6ClFN4/c9-2-7-5-14(13-12-7)8-1-6(10)3-11-4-8/h1,3-5H,2H2
InChIKeyROGLLFQGVYLKSV-UHFFFAOYSA-N
XLogP1.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.62
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
CID 107370651
2-amino-N-[[1-(5-fluoro-3-pyridinyl)triazol-4-yl]methyl]acetamide
CID 114254952
4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814135
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
CID 62402108
4-(chloromethyl)-1-(4-fluoro-2-iodophenyl)triazole
CID 79771317
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
CID 102855059
3-chloro-1-(5-fluoro-3-pyridinyl)-N-methylpyrazol-4-amine
CID 67499763
4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole
CID 122241334
2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynethiol
CID 137393073

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine?
The IUPAC name of 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine (CID 130496986) is 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine.
What is the SMILES notation for 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine?
The canonical SMILES for 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine is Fc1cncc(-n2cc(CCl)nn2)c1.
What is the InChIKey of 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine?
The InChIKey is ROGLLFQGVYLKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4/c9-2-7-5-14(13-12-7)8-1-6(10)3-11-4-8/h1,3-5H,2H2.
What are the key properties of 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine?
3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine has a molecular weight of 212.62 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)triazol-1-yl]-5-fluoropyridine is sourced from PubChem (CID 130496986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).