[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol

C13H14Cl2N4O — CID 164869247

IUPAC[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCn1cnnc1C(O)C1(c2cc(Cl)nc(Cl)c2)CCC1
InChIInChI=1S/C13H14Cl2N4O/c1-19-7-16-18-12(19)11(20)13(3-2-4-13)8-5-9(14)17-10(15)6-8/h5-7,11,20H,2-4H2,1H3
InChIKeyVCRDBWHXOCPJJY-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.67
Rot. Bonds3

About [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol

[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol (PubChem CID 164869247) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
PubChem CID164869247
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCn1cnnc1C(O)C1(c2cc(Cl)nc(Cl)c2)CCC1
InChIInChI=1S/C13H14Cl2N4O/c1-19-7-16-18-12(19)11(20)13(3-2-4-13)8-5-9(14)17-10(15)6-8/h5-7,11,20H,2-4H2,1H3
InChIKeyVCRDBWHXOCPJJY-UHFFFAOYSA-N
XLogP2.67
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.67
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-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol (CID 164869247) is [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol is Cn1cnnc1C(O)C1(c2cc(Cl)nc(Cl)c2)CCC1.
What is the InChIKey of [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is VCRDBWHXOCPJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-19-7-16-18-12(19)11(20)13(3-2-4-13)8-5-9(14)17-10(15)6-8/h5-7,11,20H,2-4H2,1H3.
What are the key properties of [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 313.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 164869247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).