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

C10H17N3O — CID 114980061

IUPAC3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCCC(C)(C)C(=O)Cc1ncnn1C
InChIInChI=1S/C10H17N3O/c1-5-10(2,3)8(14)6-9-11-7-12-13(9)4/h7H,5-6H2,1-4H3
InChIKeyFOFNDWCQNIOOLV-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.36
Rot. Bonds4

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

3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (PubChem CID 114980061) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
PubChem CID114980061
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCCC(C)(C)C(=O)Cc1ncnn1C
InChIInChI=1S/C10H17N3O/c1-5-10(2,3)8(14)6-9-11-7-12-13(9)4/h7H,5-6H2,1-4H3
InChIKeyFOFNDWCQNIOOLV-UHFFFAOYSA-N
XLogP1.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79064365
4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103458861
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311493
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
CID 103973062
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid
CID 167989741

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (CID 114980061) is 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is CCC(C)(C)C(=O)Cc1ncnn1C.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The InChIKey is FOFNDWCQNIOOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-5-10(2,3)8(14)6-9-11-7-12-13(9)4/h7H,5-6H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one has a molecular weight of 195.27 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is sourced from PubChem (CID 114980061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).