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

C12H12ClFN4O — CID 164718670

IUPAC(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H12ClFN4O/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7/h3-4,6-7,11,19H,1-2,5H2
InChIKeyBDNBBIGDERQFDR-UHFFFAOYSA-N
MW282.71 g/mol
LogP1.96
Rot. Bonds4

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

(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 164718670) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
PubChem CID164718670
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H12ClFN4O/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7/h3-4,6-7,11,19H,1-2,5H2
InChIKeyBDNBBIGDERQFDR-UHFFFAOYSA-N
XLogP1.96
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.96
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 (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 164718670) is (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The canonical SMILES for (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is OC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl.
What is the InChIKey of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The InChIKey is BDNBBIGDERQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7/h3-4,6-7,11,19H,1-2,5H2.
What are the key properties of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 282.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 164718670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).