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

C8H6ClFN4O — CID 172615907

IUPAC[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol
SMILESOCc1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C8H6ClFN4O/c9-8-7(10)6(1-2-11-8)14-5(4-15)3-12-13-14/h1-3,15H,4H2
InChIKeyDTQPXSIUFZDXAT-UHFFFAOYSA-N
MW228.61 g/mol
LogP0.95
Rot. Bonds2

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

[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol (PubChem CID 172615907) has the molecular formula C8H6ClFN4O and a molecular weight of 228.61 g/mol. Its IUPAC name is [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol
PubChem CID172615907
Molecular FormulaC8H6ClFN4O
Molecular Weight228.61 g/mol
Exact Mass228.02
IUPAC Name[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol
SMILESOCc1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C8H6ClFN4O/c9-8-7(10)6(1-2-11-8)14-5(4-15)3-12-13-14/h1-3,15H,4H2
InChIKeyDTQPXSIUFZDXAT-UHFFFAOYSA-N
XLogP0.95
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.61
LogP ≤ 50.95
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 [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol?
The IUPAC name of [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol (CID 172615907) is [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol.
What is the SMILES notation for [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol?
The canonical SMILES for [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol is OCc1cnnn1-c1ccnc(Cl)c1F.
What is the InChIKey of [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol?
The InChIKey is DTQPXSIUFZDXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4O/c9-8-7(10)6(1-2-11-8)14-5(4-15)3-12-13-14/h1-3,15H,4H2.
What are the key properties of [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol?
[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol has a molecular weight of 228.61 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]methanol is sourced from PubChem (CID 172615907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).