1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol

C12H15ClN4O — CID 59526255

IUPAC1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol
SMILESCc1nc(Cl)ccc1-c1cnnn1CC(C)(C)O
InChIInChI=1S/C12H15ClN4O/c1-8-9(4-5-11(13)15-8)10-6-14-16-17(10)7-12(2,3)18/h4-6,18H,7H2,1-3H3
InChIKeyAFACSCIPCMSKKX-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.07
Rot. Bonds3

About 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol

1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol (PubChem CID 59526255) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol
PubChem CID59526255
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol
SMILESCc1nc(Cl)ccc1-c1cnnn1CC(C)(C)O
InChIInChI=1S/C12H15ClN4O/c1-8-9(4-5-11(13)15-8)10-6-14-16-17(10)7-12(2,3)18/h4-6,18H,7H2,1-3H3
InChIKeyAFACSCIPCMSKKX-UHFFFAOYSA-N
XLogP2.07
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.07
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-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol (CID 59526255) is 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol is Cc1nc(Cl)ccc1-c1cnnn1CC(C)(C)O.
What is the InChIKey of 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is AFACSCIPCMSKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-8-9(4-5-11(13)15-8)10-6-14-16-17(10)7-12(2,3)18/h4-6,18H,7H2,1-3H3.
What are the key properties of 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol?
1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 266.73 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 59526255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).