(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol

C19H26N4O — CID 95187927

IUPAC(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol
SMILESCC1=C(Cc2cn(C[C@H](O)c3cccnc3)nn2)C(C)(C)CCC1
InChIInChI=1S/C19H26N4O/c1-14-6-4-8-19(2,3)17(14)10-16-12-23(22-21-16)13-18(24)15-7-5-9-20-11-15/h5,7,9,11-12,18,24H,4,6,8,10,13H2,1-3H3/t18-/m0/s1
InChIKeyBXACWCUECFMXGE-SFHVURJKSA-N
MW326.44 g/mol
LogP3.48
Rot. Bonds5

About (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol

(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol (PubChem CID 95187927) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol
PubChem CID95187927
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol
SMILESCC1=C(Cc2cn(C[C@H](O)c3cccnc3)nn2)C(C)(C)CCC1
InChIInChI=1S/C19H26N4O/c1-14-6-4-8-19(2,3)17(14)10-16-12-23(22-21-16)13-18(24)15-7-5-9-20-11-15/h5,7,9,11-12,18,24H,4,6,8,10,13H2,1-3H3/t18-/m0/s1
InChIKeyBXACWCUECFMXGE-SFHVURJKSA-N
XLogP3.48
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol?
The IUPAC name of (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol (CID 95187927) is (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol?
The canonical SMILES for (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol is CC1=C(Cc2cn(C[C@H](O)c3cccnc3)nn2)C(C)(C)CCC1.
What is the InChIKey of (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol?
The InChIKey is BXACWCUECFMXGE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-6-4-8-19(2,3)17(14)10-16-12-23(22-21-16)13-18(24)15-7-5-9-20-11-15/h5,7,9,11-12,18,24H,4,6,8,10,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol?
(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol has a molecular weight of 326.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 95187927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).