1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one

C8H14N4O — CID 163481991

IUPAC1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(CC(C)C)n1
InChIInChI=1S/C8H14N4O/c1-6(2)4-8-9-11-12(10-8)5-7(3)13/h6H,4-5H2,1-3H3
InChIKeyHDTWWMJLWJGBJD-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.46
Rot. Bonds4

About 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one

1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one (PubChem CID 163481991) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one
PubChem CID163481991
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(CC(C)C)n1
InChIInChI=1S/C8H14N4O/c1-6(2)4-8-9-11-12(10-8)5-7(3)13/h6H,4-5H2,1-3H3
InChIKeyHDTWWMJLWJGBJD-UHFFFAOYSA-N
XLogP0.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Methyltetrazol-2-yl)propan-2-one
CID 1382049
1-(2-Methyltetrazol-5-yl)propan-2-one
CID 45085583
3-(2-Methyltetrazol-5-yl)butan-2-one
CID 57907385
2-Methyl-1-(2-methyltetrazol-5-yl)propan-1-one
CID 68374744
1-(2-Ethyltetrazol-5-yl)ethanone
CID 84762601
1-(2-Ethyltetrazol-5-yl)propan-2-one
CID 84763480
1-[2-(2-Methylpropyl)tetrazol-5-yl]ethanone
CID 84765418
1-(5-Tert-butyltetrazol-2-yl)propan-2-one
CID 90145720
1-[5-(2,2-Dimethylpropyl)tetrazol-2-yl]propan-2-one
CID 134572277
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one (CID 163481991) is 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one is CC(=O)Cn1nnc(CC(C)C)n1.
What is the InChIKey of 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one?
The InChIKey is HDTWWMJLWJGBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-6(2)4-8-9-11-12(10-8)5-7(3)13/h6H,4-5H2,1-3H3.
What are the key properties of 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one?
1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)tetrazol-2-yl]propan-2-one is sourced from PubChem (CID 163481991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).