1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol

C16H25N3O — CID 107065677

IUPAC1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)C23CC4CC(CC(C)(C4)C2)C3)nn1
InChIInChI=1S/C16H25N3O/c1-15-5-11-3-12(6-15)8-16(7-11,10-15)14(20)4-13-9-19(2)18-17-13/h9,11-12,14,20H,3-8,10H2,1-2H3
InChIKeyLCVJSKLDOKTWHF-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.33
Rot. Bonds3

About 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol

1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol (PubChem CID 107065677) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol
PubChem CID107065677
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)C23CC4CC(CC(C)(C4)C2)C3)nn1
InChIInChI=1S/C16H25N3O/c1-15-5-11-3-12(6-15)8-16(7-11,10-15)14(20)4-13-9-19(2)18-17-13/h9,11-12,14,20H,3-8,10H2,1-2H3
InChIKeyLCVJSKLDOKTWHF-UHFFFAOYSA-N
XLogP2.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol (CID 107065677) is 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol is Cn1cc(CC(O)C23CC4CC(CC(C)(C4)C2)C3)nn1.
What is the InChIKey of 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol?
The InChIKey is LCVJSKLDOKTWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-15-5-11-3-12(6-15)8-16(7-11,10-15)14(20)4-13-9-19(2)18-17-13/h9,11-12,14,20H,3-8,10H2,1-2H3.
What are the key properties of 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol?
1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol has a molecular weight of 275.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-adamantyl)-2-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 107065677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).