2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol

C16H26N6O — CID 154754187

IUPAC2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCn1cncc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1
InChIInChI=1S/C16H26N6O/c1-16(2,23)15-10-22(20-19-15)14-7-5-4-6-13(14)18-9-12-8-17-11-21(12)3/h8,10-11,13-14,18,23H,4-7,9H2,1-3H3/t13-,14+/m0/s1
InChIKeyATHCSSHWUUOTFG-UONOGXRCSA-N
MW318.43 g/mol
LogP1.51
Rot. Bonds5

About 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol

2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (PubChem CID 154754187) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
PubChem CID154754187
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCn1cncc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1
InChIInChI=1S/C16H26N6O/c1-16(2,23)15-10-22(20-19-15)14-7-5-4-6-13(14)18-9-12-8-17-11-21(12)3/h8,10-11,13-14,18,23H,4-7,9H2,1-3H3/t13-,14+/m0/s1
InChIKeyATHCSSHWUUOTFG-UONOGXRCSA-N
XLogP1.51
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (CID 154754187) is 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is Cn1cncc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1.
What is the InChIKey of 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The InChIKey is ATHCSSHWUUOTFG-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N6O/c1-16(2,23)15-10-22(20-19-15)14-7-5-4-6-13(14)18-9-12-8-17-11-21(12)3/h8,10-11,13-14,18,23H,4-7,9H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol has a molecular weight of 318.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2S)-2-[(3-methylimidazol-4-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 154754187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).