1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol

C16H29N5O2 — CID 146139416

IUPAC1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol
SMILESCc1nc(N2CCN(CC(O)CC3(O)CCCCC3)CC2)n[nH]1
InChIInChI=1S/C16H29N5O2/c1-13-17-15(19-18-13)21-9-7-20(8-10-21)12-14(22)11-16(23)5-3-2-4-6-16/h14,22-23H,2-12H2,1H3,(H,17,18,19)
InChIKeyXQJNCBXKXCQIOX-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.68
Rot. Bonds5

About 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol

1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol (PubChem CID 146139416) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol
PubChem CID146139416
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol
SMILESCc1nc(N2CCN(CC(O)CC3(O)CCCCC3)CC2)n[nH]1
InChIInChI=1S/C16H29N5O2/c1-13-17-15(19-18-13)21-9-7-20(8-10-21)12-14(22)11-16(23)5-3-2-4-6-16/h14,22-23H,2-12H2,1H3,(H,17,18,19)
InChIKeyXQJNCBXKXCQIOX-UHFFFAOYSA-N
XLogP0.68
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol (CID 146139416) is 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol is Cc1nc(N2CCN(CC(O)CC3(O)CCCCC3)CC2)n[nH]1.
What is the InChIKey of 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol?
The InChIKey is XQJNCBXKXCQIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-13-17-15(19-18-13)21-9-7-20(8-10-21)12-14(22)11-16(23)5-3-2-4-6-16/h14,22-23H,2-12H2,1H3,(H,17,18,19).
What are the key properties of 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol?
1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol has a molecular weight of 323.44 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]propyl]cyclohexan-1-ol is sourced from PubChem (CID 146139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).