2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol

C16H28N8O — CID 128996669

IUPAC2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCC(C)n1nnnc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1
InChIInChI=1S/C16H28N8O/c1-11(2)24-15(19-20-22-24)9-17-12-7-5-6-8-13(12)23-10-14(18-21-23)16(3,4)25/h10-13,17,25H,5-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyZLLNMIXMSSWIHA-QWHCGFSZSA-N
MW348.46 g/mol
LogP1.35
Rot. Bonds6

About 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol

2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (PubChem CID 128996669) has the molecular formula C16H28N8O and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
PubChem CID128996669
Molecular FormulaC16H28N8O
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Name2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCC(C)n1nnnc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1
InChIInChI=1S/C16H28N8O/c1-11(2)24-15(19-20-22-24)9-17-12-7-5-6-8-13(12)23-10-14(18-21-23)16(3,4)25/h10-13,17,25H,5-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyZLLNMIXMSSWIHA-QWHCGFSZSA-N
XLogP1.35
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (CID 128996669) is 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is CC(C)n1nnnc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1.
What is the InChIKey of 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The InChIKey is ZLLNMIXMSSWIHA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28N8O/c1-11(2)24-15(19-20-22-24)9-17-12-7-5-6-8-13(12)23-10-14(18-21-23)16(3,4)25/h10-13,17,25H,5-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol has a molecular weight of 348.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2S)-2-[(1-propan-2-yltetrazol-5-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 128996669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).