1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol

C10H10ClFN4O — CID 172615883

IUPAC1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol
SMILESCc1nnn(-c2ccnc(Cl)c2F)c1C(C)O
InChIInChI=1S/C10H10ClFN4O/c1-5-9(6(2)17)16(15-14-5)7-3-4-13-10(11)8(7)12/h3-4,6,17H,1-2H3
InChIKeyBUWLVCRVBAJCOB-UHFFFAOYSA-N
MW256.67 g/mol
LogP1.82
Rot. Bonds2

About 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol

1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol (PubChem CID 172615883) has the molecular formula C10H10ClFN4O and a molecular weight of 256.67 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol
PubChem CID172615883
Molecular FormulaC10H10ClFN4O
Molecular Weight256.67 g/mol
Exact Mass256.05
IUPAC Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol
SMILESCc1nnn(-c2ccnc(Cl)c2F)c1C(C)O
InChIInChI=1S/C10H10ClFN4O/c1-5-9(6(2)17)16(15-14-5)7-3-4-13-10(11)8(7)12/h3-4,6,17H,1-2H3
InChIKeyBUWLVCRVBAJCOB-UHFFFAOYSA-N
XLogP1.82
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 51.82
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)-5-methyltriazol-4-yl]ethanol?
The IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol (CID 172615883) is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol.
What is the SMILES notation for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol?
The canonical SMILES for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol is Cc1nnn(-c2ccnc(Cl)c2F)c1C(C)O.
What is the InChIKey of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol?
The InChIKey is BUWLVCRVBAJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O/c1-5-9(6(2)17)16(15-14-5)7-3-4-13-10(11)8(7)12/h3-4,6,17H,1-2H3.
What are the key properties of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol?
1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanol has a molecular weight of 256.67 g/mol, XLogP of 1.82, 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)-5-methyltriazol-4-yl]ethanol is sourced from PubChem (CID 172615883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).