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

C18H25ClN4O — CID 128991574

IUPAC2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NCc2ccccc2Cl)nn1
InChIInChI=1S/C18H25ClN4O/c1-18(2,24)17-12-23(22-21-17)16-10-6-5-9-15(16)20-11-13-7-3-4-8-14(13)19/h3-4,7-8,12,15-16,20,24H,5-6,9-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyHTFAPQAZIJIJLS-JKSUJKDBSA-N
MW348.88 g/mol
LogP3.43
Rot. Bonds5

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

2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (PubChem CID 128991574) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
PubChem CID128991574
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NCc2ccccc2Cl)nn1
InChIInChI=1S/C18H25ClN4O/c1-18(2,24)17-12-23(22-21-17)16-10-6-5-9-15(16)20-11-13-7-3-4-8-14(13)19/h3-4,7-8,12,15-16,20,24H,5-6,9-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyHTFAPQAZIJIJLS-JKSUJKDBSA-N
XLogP3.43
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (CID 128991574) is 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is CC(C)(O)c1cn([C@@H]2CCCC[C@@H]2NCc2ccccc2Cl)nn1.
What is the InChIKey of 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The InChIKey is HTFAPQAZIJIJLS-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-18(2,24)17-12-23(22-21-17)16-10-6-5-9-15(16)20-11-13-7-3-4-8-14(13)19/h3-4,7-8,12,15-16,20,24H,5-6,9-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol has a molecular weight of 348.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2S)-2-[(2-chlorophenyl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 128991574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).