1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine

C9H9ClFN5 — CID 172615913

IUPAC1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine
SMILESCC(N)c1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H9ClFN5/c1-5(12)7-4-14-15-16(7)6-2-3-13-9(10)8(6)11/h2-5H,12H2,1H3
InChIKeyORYPFUAHKLWFGR-UHFFFAOYSA-N
MW241.66 g/mol
LogP1.47
Rot. Bonds2

About 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine

1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine (PubChem CID 172615913) has the molecular formula C9H9ClFN5 and a molecular weight of 241.66 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine
PubChem CID172615913
Molecular FormulaC9H9ClFN5
Molecular Weight241.66 g/mol
Exact Mass241.05
IUPAC Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine
SMILESCC(N)c1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H9ClFN5/c1-5(12)7-4-14-15-16(7)6-2-3-13-9(10)8(6)11/h2-5H,12H2,1H3
InChIKeyORYPFUAHKLWFGR-UHFFFAOYSA-N
XLogP1.47
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine (CID 172615913) is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine is CC(N)c1cnnn1-c1ccnc(Cl)c1F.
What is the InChIKey of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine?
The InChIKey is ORYPFUAHKLWFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN5/c1-5(12)7-4-14-15-16(7)6-2-3-13-9(10)8(6)11/h2-5H,12H2,1H3.
What are the key properties of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine?
1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine has a molecular weight of 241.66 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 172615913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).