6-(1,2,4-triazol-4-yl)hexan-3-ol

C8H15N3O — CID 90704486

IUPAC6-(1,2,4-triazol-4-yl)hexan-3-ol
SMILESCCC(O)CCCn1cnnc1
InChIInChI=1S/C8H15N3O/c1-2-8(12)4-3-5-11-6-9-10-7-11/h6-8,12H,2-5H2,1H3
InChIKeyYBCKDKRLLZNCSS-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.83
Rot. Bonds5

About 6-(1,2,4-triazol-4-yl)hexan-3-ol

6-(1,2,4-triazol-4-yl)hexan-3-ol (PubChem CID 90704486) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 6-(1,2,4-triazol-4-yl)hexan-3-ol.

Molecular Properties

Compound Name6-(1,2,4-triazol-4-yl)hexan-3-ol
PubChem CID90704486
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name6-(1,2,4-triazol-4-yl)hexan-3-ol
SMILESCCC(O)CCCn1cnnc1
InChIInChI=1S/C8H15N3O/c1-2-8(12)4-3-5-11-6-9-10-7-11/h6-8,12H,2-5H2,1H3
InChIKeyYBCKDKRLLZNCSS-UHFFFAOYSA-N
XLogP0.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-4-yl)hexan-3-ol?
The IUPAC name of 6-(1,2,4-triazol-4-yl)hexan-3-ol (CID 90704486) is 6-(1,2,4-triazol-4-yl)hexan-3-ol.
What is the SMILES notation for 6-(1,2,4-triazol-4-yl)hexan-3-ol?
The canonical SMILES for 6-(1,2,4-triazol-4-yl)hexan-3-ol is CCC(O)CCCn1cnnc1.
What is the InChIKey of 6-(1,2,4-triazol-4-yl)hexan-3-ol?
The InChIKey is YBCKDKRLLZNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-2-8(12)4-3-5-11-6-9-10-7-11/h6-8,12H,2-5H2,1H3.
What are the key properties of 6-(1,2,4-triazol-4-yl)hexan-3-ol?
6-(1,2,4-triazol-4-yl)hexan-3-ol has a molecular weight of 169.23 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-4-yl)hexan-3-ol is sourced from PubChem (CID 90704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).