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

C9H8ClFN4O — CID 172615840

IUPAC[1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol
SMILESCc1c(CO)nnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H8ClFN4O/c1-5-6(4-16)13-14-15(5)7-2-3-12-9(10)8(7)11/h2-3,16H,4H2,1H3
InChIKeyDHZLQPIQRRKCRS-UHFFFAOYSA-N
MW242.64 g/mol
LogP1.26
Rot. Bonds2

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

[1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol (PubChem CID 172615840) has the molecular formula C9H8ClFN4O and a molecular weight of 242.64 g/mol. Its IUPAC name is [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol
PubChem CID172615840
Molecular FormulaC9H8ClFN4O
Molecular Weight242.64 g/mol
Exact Mass242.04
IUPAC Name[1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol
SMILESCc1c(CO)nnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H8ClFN4O/c1-5-6(4-16)13-14-15(5)7-2-3-12-9(10)8(7)11/h2-3,16H,4H2,1H3
InChIKeyDHZLQPIQRRKCRS-UHFFFAOYSA-N
XLogP1.26
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 51.26
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-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol?
The IUPAC name of [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol (CID 172615840) is [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol.
What is the SMILES notation for [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol?
The canonical SMILES for [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol is Cc1c(CO)nnn1-c1ccnc(Cl)c1F.
What is the InChIKey of [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol?
The InChIKey is DHZLQPIQRRKCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O/c1-5-6(4-16)13-14-15(5)7-2-3-12-9(10)8(7)11/h2-3,16H,4H2,1H3.
What are the key properties of [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol?
[1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol has a molecular weight of 242.64 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]methanol is sourced from PubChem (CID 172615840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).