2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol

C14H23N3O — CID 97436286

IUPAC2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol
SMILESCC(C)(C)c1nc([C@H]2CC23CCC3)n(CCO)n1
InChIInChI=1S/C14H23N3O/c1-13(2,3)12-15-11(17(16-12)7-8-18)10-9-14(10)5-4-6-14/h10,18H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyHEGGYFAYOBTEFN-SNVBAGLBSA-N
MW249.36 g/mol
LogP2.23
Rot. Bonds3

About 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol

2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 97436286) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol
PubChem CID97436286
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol
SMILESCC(C)(C)c1nc([C@H]2CC23CCC3)n(CCO)n1
InChIInChI=1S/C14H23N3O/c1-13(2,3)12-15-11(17(16-12)7-8-18)10-9-14(10)5-4-6-14/h10,18H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyHEGGYFAYOBTEFN-SNVBAGLBSA-N
XLogP2.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol with MolForge

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Related Compounds

2-[3-(1-Cyclopropylethyl)-1,2,4-triazol-1-yl]ethanol
CID 91237897
2-(5-Cyclopropyl-3-methyl-1,2,4-triazol-1-yl)ethanol
CID 146512201
[2-(2-Ethylhexyl)-1,2,4-triazol-3-yl]methanol
CID 65650645
1-Cyclopropyl-2-(3,5-diethyl-1,2,4-triazol-1-yl)ethanol
CID 65701188
[1-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methanol
CID 66024549
[1-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutyl]methanol
CID 66024770
[1-[(2-Propyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methanol
CID 66025427
2-(3-tert-butyl-5-spiro[2.3]hex-1-yl-1H-1,2,4-triazol-1-yl)ethanol
CID 72858845
2-[3-Cyclopentyl-5-[3-(dimethylamino)propyl]-1,2,4-triazol-1-yl]ethanol
CID 72897882
1-(5-cycloheptyl-3-methyl-1H-1,2,4-triazol-1-yl)butan-2-ol
CID 72902010
1-(1-Methylcyclopropyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 80463792
[4-[(2,2,3,3-Tetramethylcyclopropyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 81666018

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol (CID 97436286) is 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol is CC(C)(C)c1nc([C@H]2CC23CCC3)n(CCO)n1.
What is the InChIKey of 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is HEGGYFAYOBTEFN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23N3O/c1-13(2,3)12-15-11(17(16-12)7-8-18)10-9-14(10)5-4-6-14/h10,18H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol?
2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 249.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 97436286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).