4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one

C7H12N4O — CID 146424539

IUPAC4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one
SMILESCC(C)C(=O)CCc1nn[nH]n1
InChIInChI=1S/C7H12N4O/c1-5(2)6(12)3-4-7-8-10-11-9-7/h5H,3-4H2,1-2H3,(H,8,9,10,11)
InChIKeyJHFJNQOWCCBGSL-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.36
Rot. Bonds4

About 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one

4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one (PubChem CID 146424539) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one
PubChem CID146424539
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one
SMILESCC(C)C(=O)CCc1nn[nH]n1
InChIInChI=1S/C7H12N4O/c1-5(2)6(12)3-4-7-8-10-11-9-7/h5H,3-4H2,1-2H3,(H,8,9,10,11)
InChIKeyJHFJNQOWCCBGSL-UHFFFAOYSA-N
XLogP0.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 11367221
1-cyclopropyl-2-(2H-tetrazol-5-yl)ethanone
CID 11446445
3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 23540423
5-(3,5-Dioxohexyl) Tetrazole
CID 54254665
6-(2H-tetrazol-5-yl)hexan-2-one
CID 57669491
2-(2H-tetrazol-5-yl)pentan-3-one
CID 58062083
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
5-(2H-tetrazol-5-yl)pentan-2-one
CID 59450617
1-(2H-tetrazol-5-yl)butan-2-one
CID 67725109
3,3-dimethyl-4-(2H-tetrazol-5-yl)butan-2-one
CID 69535156
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
3-methyl-5-(2H-tetrazol-5-yl)hexan-2-one
CID 137418698

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one?
The IUPAC name of 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one (CID 146424539) is 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one.
What is the SMILES notation for 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one?
The canonical SMILES for 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one is CC(C)C(=O)CCc1nn[nH]n1.
What is the InChIKey of 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one?
The InChIKey is JHFJNQOWCCBGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(2)6(12)3-4-7-8-10-11-9-7/h5H,3-4H2,1-2H3,(H,8,9,10,11).
What are the key properties of 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one?
4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2H-tetrazol-5-yl)pentan-3-one is sourced from PubChem (CID 146424539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).