2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol

C17H29N7O — CID 128991771

IUPAC2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCCc1nnc(CN[C@H]2CCCC[C@H]2n2cc(C(C)(C)O)nn2)n1C
InChIInChI=1S/C17H29N7O/c1-5-15-20-21-16(23(15)4)10-18-12-8-6-7-9-13(12)24-11-14(19-22-24)17(2,3)25/h11-13,18,25H,5-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyQFGUFKMCNPLOHM-QWHCGFSZSA-N
MW347.47 g/mol
LogP1.47
Rot. Bonds6

About 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol

2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (PubChem CID 128991771) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
PubChem CID128991771
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC Name2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol
SMILESCCc1nnc(CN[C@H]2CCCC[C@H]2n2cc(C(C)(C)O)nn2)n1C
InChIInChI=1S/C17H29N7O/c1-5-15-20-21-16(23(15)4)10-18-12-8-6-7-9-13(12)24-11-14(19-22-24)17(2,3)25/h11-13,18,25H,5-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyQFGUFKMCNPLOHM-QWHCGFSZSA-N
XLogP1.47
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol (CID 128991771) is 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is CCc1nnc(CN[C@H]2CCCC[C@H]2n2cc(C(C)(C)O)nn2)n1C.
What is the InChIKey of 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
The InChIKey is QFGUFKMCNPLOHM-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H29N7O/c1-5-15-20-21-16(23(15)4)10-18-12-8-6-7-9-13(12)24-11-14(19-22-24)17(2,3)25/h11-13,18,25H,5-10H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol?
2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol has a molecular weight of 347.47 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2S)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 128991771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).