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

C13H12Cl2F2N4O — CID 164869354

IUPAC[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCn1cnnc1C(O)C1(c2cc(Cl)nc(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C13H12Cl2F2N4O/c1-21-6-18-20-11(21)10(22)12(4-13(16,17)5-12)7-2-8(14)19-9(15)3-7/h2-3,6,10,22H,4-5H2,1H3
InChIKeyMKTVNPWMSAJSOS-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.92
Rot. Bonds3

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

[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol (PubChem CID 164869354) has the molecular formula C13H12Cl2F2N4O and a molecular weight of 349.17 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
PubChem CID164869354
Molecular FormulaC13H12Cl2F2N4O
Molecular Weight349.17 g/mol
Exact Mass348.04
IUPAC Name[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCn1cnnc1C(O)C1(c2cc(Cl)nc(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C13H12Cl2F2N4O/c1-21-6-18-20-11(21)10(22)12(4-13(16,17)5-12)7-2-8(14)19-9(15)3-7/h2-3,6,10,22H,4-5H2,1H3
InChIKeyMKTVNPWMSAJSOS-UHFFFAOYSA-N
XLogP2.92
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.92
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)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol (CID 164869354) is [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol is Cn1cnnc1C(O)C1(c2cc(Cl)nc(Cl)c2)CC(F)(F)C1.
What is the InChIKey of [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is MKTVNPWMSAJSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F2N4O/c1-21-6-18-20-11(21)10(22)12(4-13(16,17)5-12)7-2-8(14)19-9(15)3-7/h2-3,6,10,22H,4-5H2,1H3.
What are the key properties of [1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol?
[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 349.17 g/mol, XLogP of 2.92, 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)-3,3-difluorocyclobutyl]-(4-methyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 164869354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).