2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one

C9H16N4O — CID 89397588

IUPAC2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCCC(=O)C(Cn1cncn1)N(C)C
InChIInChI=1S/C9H16N4O/c1-4-9(14)8(12(2)3)5-13-7-10-6-11-13/h6-8H,4-5H2,1-3H3
InChIKeyBCLSWVBQYWJGAY-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.19
Rot. Bonds5

About 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one

2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 89397588) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID89397588
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCCC(=O)C(Cn1cncn1)N(C)C
InChIInChI=1S/C9H16N4O/c1-4-9(14)8(12(2)3)5-13-7-10-6-11-13/h6-8H,4-5H2,1-3H3
InChIKeyBCLSWVBQYWJGAY-UHFFFAOYSA-N
XLogP0.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one (CID 89397588) is 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one is CCC(=O)C(Cn1cncn1)N(C)C.
What is the InChIKey of 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is BCLSWVBQYWJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-9(14)8(12(2)3)5-13-7-10-6-11-13/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one?
2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 196.25 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 89397588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).