[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol

C16H28N4O2 — CID 129324574

IUPAC[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol
SMILESC[C@@H]1CC(N[C@H]2CCCC[C@H]2n2cc(CO)nn2)C[C@H](C)O1
InChIInChI=1S/C16H28N4O2/c1-11-7-13(8-12(2)22-11)17-15-5-3-4-6-16(15)20-9-14(10-21)18-19-20/h9,11-13,15-17,21H,3-8,10H2,1-2H3/t11-,12+,13?,15-,16+/m0/s1
InChIKeyORLSHQUAGKNSEZ-RRYDCEEVSA-N
MW308.43 g/mol
LogP1.80
Rot. Bonds4

About [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol

[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol (PubChem CID 129324574) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol
PubChem CID129324574
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol
SMILESC[C@@H]1CC(N[C@H]2CCCC[C@H]2n2cc(CO)nn2)C[C@H](C)O1
InChIInChI=1S/C16H28N4O2/c1-11-7-13(8-12(2)22-11)17-15-5-3-4-6-16(15)20-9-14(10-21)18-19-20/h9,11-13,15-17,21H,3-8,10H2,1-2H3/t11-,12+,13?,15-,16+/m0/s1
InChIKeyORLSHQUAGKNSEZ-RRYDCEEVSA-N
XLogP1.80
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol (CID 129324574) is [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol is C[C@@H]1CC(N[C@H]2CCCC[C@H]2n2cc(CO)nn2)C[C@H](C)O1.
What is the InChIKey of [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol?
The InChIKey is ORLSHQUAGKNSEZ-RRYDCEEVSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11-7-13(8-12(2)22-11)17-15-5-3-4-6-16(15)20-9-14(10-21)18-19-20/h9,11-13,15-17,21H,3-8,10H2,1-2H3/t11-,12+,13?,15-,16+/m0/s1.
What are the key properties of [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol?
[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol has a molecular weight of 308.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol is sourced from PubChem (CID 129324574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).