3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one

C7H12N4O — CID 107044508

IUPAC3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one
SMILESCC(=O)C(C)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-5(6(2)12)4-7-8-10-11(3)9-7/h5H,4H2,1-3H3
InChIKeyFIEXPHIYUPJFCT-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.02
Rot. Bonds3

About 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one

3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107044508) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107044508
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one
SMILESCC(=O)C(C)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O/c1-5(6(2)12)4-7-8-10-11(3)9-7/h5H,4H2,1-3H3
InChIKeyFIEXPHIYUPJFCT-UHFFFAOYSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclopropyl-2-(2-methyltetrazol-5-yl)ethanone
CID 11378701
3,3-Dimethyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 11816240
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-Methyltetrazol-5-yl)butan-2-one
CID 107046878
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-1-one
CID 137470716
3-Methyl-1-[2-(2-methylpropyl)tetrazol-5-yl]butan-2-one
CID 137470755
3-Methyl-1-(2-propyltetrazol-5-yl)butan-2-one
CID 137470757
4-(2-Methyltetrazol-5-yl)butan-2-one
CID 107044500
1-(2-Methyltetrazol-5-yl)hexan-3-one
CID 107044501
4,4-Dimethyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044503

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one (CID 107044508) is 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one is CC(=O)C(C)Cc1nnn(C)n1.
What is the InChIKey of 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is FIEXPHIYUPJFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(6(2)12)4-7-8-10-11(3)9-7/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one?
3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 168.20 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107044508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).