2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one

C7H12N4O — CID 127004793

IUPAC2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one
SMILESCCC(C)C(=O)c1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-4-5(2)6(12)7-8-10-11(3)9-7/h5H,4H2,1-3H3
InChIKeyOUVGLLDVOITPDI-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.44
Rot. Bonds3

About 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one

2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one (PubChem CID 127004793) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one
PubChem CID127004793
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one
SMILESCCC(C)C(=O)c1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-4-5(2)6(12)7-8-10-11(3)9-7/h5H,4H2,1-3H3
InChIKeyOUVGLLDVOITPDI-UHFFFAOYSA-N
XLogP0.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-Difluorocyclobutyl)-(2-methyltetrazol-5-yl)methanone
CID 127011837
1-Cyclopropyl-2-(2-methyltetrazol-5-yl)ethanone
CID 11378701
3-(2-Methyltetrazol-5-yl)butan-2-one
CID 57907385
2-Methyl-1-(2-methyltetrazol-5-yl)propan-1-one
CID 68374744
3,3-Dimethyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 69535159
1-[2-(2-Methylpropyl)tetrazol-5-yl]ethanone
CID 84765418
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-1-one
CID 137470716
2-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]propan-1-one
CID 140915665
3-methyl-1-(2H-tetrazol-5-yl)butan-1-one
CID 146890267
4-(2-Methyltetrazol-5-yl)butan-2-one
CID 107044500
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506
3-Methyl-4-(2-methyltetrazol-5-yl)butan-2-one
CID 107044508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one (CID 127004793) is 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one is CCC(C)C(=O)c1nnn(C)n1.
What is the InChIKey of 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one?
The InChIKey is OUVGLLDVOITPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-4-5(2)6(12)7-8-10-11(3)9-7/h5H,4H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one?
2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one has a molecular weight of 168.20 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyltetrazol-5-yl)butan-1-one is sourced from PubChem (CID 127004793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).