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

C13H24N4O — CID 79064365

IUPAC3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCCN(CC)C(C)(CC)C(=O)Cc1ncnn1C
InChIInChI=1S/C13H24N4O/c1-6-13(4,17(7-2)8-3)11(18)9-12-14-10-15-16(12)5/h10H,6-9H2,1-5H3
InChIKeySHMRLIIZRIGVGI-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.44
Rot. Bonds7

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

3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (PubChem CID 79064365) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
PubChem CID79064365
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCCN(CC)C(C)(CC)C(=O)Cc1ncnn1C
InChIInChI=1S/C13H24N4O/c1-6-13(4,17(7-2)8-3)11(18)9-12-14-10-15-16(12)5/h10H,6-9H2,1-5H3
InChIKeySHMRLIIZRIGVGI-UHFFFAOYSA-N
XLogP1.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The IUPAC name of 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (CID 79064365) is 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.
What is the SMILES notation for 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The canonical SMILES for 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is CCN(CC)C(C)(CC)C(=O)Cc1ncnn1C.
What is the InChIKey of 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The InChIKey is SHMRLIIZRIGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-6-13(4,17(7-2)8-3)11(18)9-12-14-10-15-16(12)5/h10H,6-9H2,1-5H3.
What are the key properties of 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one has a molecular weight of 252.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is sourced from PubChem (CID 79064365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).