trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol

C8H13N3O — CID 14811607

IUPACtrans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1n1cncn1
InChIInChI=1S/C8H13N3O/c12-8-4-2-1-3-7(8)11-6-9-5-10-11/h5-8,12H,1-4H2/t7-,8-/m0/s1
InChIKeyIVHFMUIKPKEYFF-YUMQZZPRSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds1

About trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol

trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol (PubChem CID 14811607) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol
PubChem CID14811607
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Nametrans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1n1cncn1
InChIInChI=1S/C8H13N3O/c12-8-4-2-1-3-7(8)11-6-9-5-10-11/h5-8,12H,1-4H2/t7-,8-/m0/s1
InChIKeyIVHFMUIKPKEYFF-YUMQZZPRSA-N
XLogP0.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol (CID 14811607) is trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1n1cncn1.
What is the InChIKey of trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol?
The InChIKey is IVHFMUIKPKEYFF-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13N3O/c12-8-4-2-1-3-7(8)11-6-9-5-10-11/h5-8,12H,1-4H2/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol?
trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol has a molecular weight of 167.21 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1,2,4-triazol-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 14811607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).