2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one

C9H15N3O — CID 57222456

IUPAC2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCC(C(=O)C(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C9H15N3O/c1-6(7(13)9(2,3)4)8-10-5-11-12-8/h5-6H,1-4H3,(H,10,11,12)
InChIKeyJYEGJNGHQJSXDO-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.52
Rot. Bonds2

About 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one

2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one (PubChem CID 57222456) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one
PubChem CID57222456
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCC(C(=O)C(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C9H15N3O/c1-6(7(13)9(2,3)4)8-10-5-11-12-8/h5-6H,1-4H3,(H,10,11,12)
InChIKeyJYEGJNGHQJSXDO-UHFFFAOYSA-N
XLogP1.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The IUPAC name of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one (CID 57222456) is 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one.
What is the SMILES notation for 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The canonical SMILES for 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one is CC(C(=O)C(C)(C)C)c1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The InChIKey is JYEGJNGHQJSXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(7(13)9(2,3)4)8-10-5-11-12-8/h5-6H,1-4H3,(H,10,11,12).
What are the key properties of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one has a molecular weight of 181.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)pentan-3-one is sourced from PubChem (CID 57222456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).