trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol

C8H11N5O5 — CID 7206708

IUPACtrans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])n([C@H]2CCCC[C@@H]2O)n1
InChIInChI=1S/C8H11N5O5/c14-6-4-2-1-3-5(6)11-8(13(17)18)9-7(10-11)12(15)16/h5-6,14H,1-4H2/t5-,6-/m0/s1
InChIKeyWUFNKQZQZKJIEX-WDSKDSINSA-N
MW257.21 g/mol
LogP0.57
Rot. Bonds3

About trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol

trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol (PubChem CID 7206708) has the molecular formula C8H11N5O5 and a molecular weight of 257.21 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol
PubChem CID7206708
Molecular FormulaC8H11N5O5
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Nametrans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])n([C@H]2CCCC[C@@H]2O)n1
InChIInChI=1S/C8H11N5O5/c14-6-4-2-1-3-5(6)11-8(13(17)18)9-7(10-11)12(15)16/h5-6,14H,1-4H2/t5-,6-/m0/s1
InChIKeyWUFNKQZQZKJIEX-WDSKDSINSA-N
XLogP0.57
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol (CID 7206708) is trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol is O=[N+]([O-])c1nc([N+](=O)[O-])n([C@H]2CCCC[C@@H]2O)n1.
What is the InChIKey of trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol?
The InChIKey is WUFNKQZQZKJIEX-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11N5O5/c14-6-4-2-1-3-5(6)11-8(13(17)18)9-7(10-11)12(15)16/h5-6,14H,1-4H2/t5-,6-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol?
trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol has a molecular weight of 257.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 7206708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).