2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one

C9H15N3O — CID 159797633

IUPAC2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one
SMILESCC(C)C(=O)CCCc1ncn[nH]1
InChIInChI=1S/C9H15N3O/c1-7(2)8(13)4-3-5-9-10-6-11-12-9/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyBCEKTFNWVNYLAM-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.35
Rot. Bonds5

About 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one

2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one (PubChem CID 159797633) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one
PubChem CID159797633
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one
SMILESCC(C)C(=O)CCCc1ncn[nH]1
InChIInChI=1S/C9H15N3O/c1-7(2)8(13)4-3-5-9-10-6-11-12-9/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyBCEKTFNWVNYLAM-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one?
The IUPAC name of 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one (CID 159797633) is 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one?
The canonical SMILES for 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one is CC(C)C(=O)CCCc1ncn[nH]1.
What is the InChIKey of 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one?
The InChIKey is BCEKTFNWVNYLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7(2)8(13)4-3-5-9-10-6-11-12-9/h6-7H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one?
2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one has a molecular weight of 181.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one is sourced from PubChem (CID 159797633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).