6-(2H-triazol-4-yl)hexan-3-one

C8H13N3O — CID 167647743

IUPAC6-(2H-triazol-4-yl)hexan-3-one
SMILESCCC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C8H13N3O/c1-2-8(12)5-3-4-7-6-9-11-10-7/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyQCWPEJVJMZVSMR-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.11
Rot. Bonds5

About 6-(2H-triazol-4-yl)hexan-3-one

6-(2H-triazol-4-yl)hexan-3-one (PubChem CID 167647743) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-(2H-triazol-4-yl)hexan-3-one.

Molecular Properties

Compound Name6-(2H-triazol-4-yl)hexan-3-one
PubChem CID167647743
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name6-(2H-triazol-4-yl)hexan-3-one
SMILESCCC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C8H13N3O/c1-2-8(12)5-3-4-7-6-9-11-10-7/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyQCWPEJVJMZVSMR-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2H-triazol-4-yl)hexan-3-one?
The IUPAC name of 6-(2H-triazol-4-yl)hexan-3-one (CID 167647743) is 6-(2H-triazol-4-yl)hexan-3-one.
What is the SMILES notation for 6-(2H-triazol-4-yl)hexan-3-one?
The canonical SMILES for 6-(2H-triazol-4-yl)hexan-3-one is CCC(=O)CCCc1cn[nH]n1.
What is the InChIKey of 6-(2H-triazol-4-yl)hexan-3-one?
The InChIKey is QCWPEJVJMZVSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-8(12)5-3-4-7-6-9-11-10-7/h6H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 6-(2H-triazol-4-yl)hexan-3-one?
6-(2H-triazol-4-yl)hexan-3-one has a molecular weight of 167.21 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-triazol-4-yl)hexan-3-one is sourced from PubChem (CID 167647743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).