8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol

C12H22ClN3O — CID 67212815

IUPAC8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCCl)n1cncn1
InChIInChI=1S/C12H22ClN3O/c1-12(2,3)11(17)10(6-4-5-7-13)16-9-14-8-15-16/h8-11,17H,4-7H2,1-3H3
InChIKeyDASOKTKMZLYKKR-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.64
Rot. Bonds6

About 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol

8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol (PubChem CID 67212815) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol.

Molecular Properties

Compound Name8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
PubChem CID67212815
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCCl)n1cncn1
InChIInChI=1S/C12H22ClN3O/c1-12(2,3)11(17)10(6-4-5-7-13)16-9-14-8-15-16/h8-11,17H,4-7H2,1-3H3
InChIKeyDASOKTKMZLYKKR-UHFFFAOYSA-N
XLogP2.64
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The IUPAC name of 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol (CID 67212815) is 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol.
What is the SMILES notation for 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The canonical SMILES for 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol is CC(C)(C)C(O)C(CCCCCl)n1cncn1.
What is the InChIKey of 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The InChIKey is DASOKTKMZLYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-12(2,3)11(17)10(6-4-5-7-13)16-9-14-8-15-16/h8-11,17H,4-7H2,1-3H3.
What are the key properties of 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol has a molecular weight of 259.78 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol is sourced from PubChem (CID 67212815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).