1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol

C12H14F2N4O — CID 167779041

IUPAC1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1cn(Cc2ccnc(F)c2F)nn1
InChIInChI=1S/C12H14F2N4O/c1-7(2)11(19)9-6-18(17-16-9)5-8-3-4-15-12(14)10(8)13/h3-4,6-7,11,19H,5H2,1-2H3
InChIKeyMHAWVCPEFOOGHA-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.69
Rot. Bonds4

About 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol

1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol (PubChem CID 167779041) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol
PubChem CID167779041
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1cn(Cc2ccnc(F)c2F)nn1
InChIInChI=1S/C12H14F2N4O/c1-7(2)11(19)9-6-18(17-16-9)5-8-3-4-15-12(14)10(8)13/h3-4,6-7,11,19H,5H2,1-2H3
InChIKeyMHAWVCPEFOOGHA-UHFFFAOYSA-N
XLogP1.69
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.69
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-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol (CID 167779041) is 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol is CC(C)C(O)c1cn(Cc2ccnc(F)c2F)nn1.
What is the InChIKey of 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol?
The InChIKey is MHAWVCPEFOOGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-7(2)11(19)9-6-18(17-16-9)5-8-3-4-15-12(14)10(8)13/h3-4,6-7,11,19H,5H2,1-2H3.
What are the key properties of 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol?
1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol has a molecular weight of 268.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 167779041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).