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

C8H14N4O — CID 145288448

IUPAC1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nnnc1CC(C)C
InChIInChI=1S/C8H14N4O/c1-4-8(13)12-7(5-6(2)3)9-10-11-12/h6H,4-5H2,1-3H3
InChIKeyBUWVCUOZBDFSMM-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.92
Rot. Bonds3

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

1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one (PubChem CID 145288448) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one
PubChem CID145288448
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nnnc1CC(C)C
InChIInChI=1S/C8H14N4O/c1-4-8(13)12-7(5-6(2)3)9-10-11-12/h6H,4-5H2,1-3H3
InChIKeyBUWVCUOZBDFSMM-UHFFFAOYSA-N
XLogP0.92
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-(2-methylpropyl)tetrazole
CID 69031803
3-methyl-1-[5-(2-methylpropyl)tetrazol-1-yl]butan-1-ol
CID 140915575
1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]propan-1-one
CID 58180828
3-methyl-4-[5-(2-methylbutyl)tetrazol-1-yl]butanoic acid
CID 114877455
2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
CID 114754247
2-methyl-3-(5-propyltetrazol-1-yl)propanoic acid
CID 66046752
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate
CID 23598790
2-ethyl-2-[5-(3-methylbutyl)tetrazol-1-yl]butanoic acid
CID 79809912
1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one
CID 170572071
2-[5-(3-methylbutyl)tetrazol-1-yl]propanoic acid
CID 66041379
5-(2-methylpropyl)-1-(2-propylphenyl)tetrazole
CID 167209854

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one (CID 145288448) is 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one is CCC(=O)n1nnnc1CC(C)C.
What is the InChIKey of 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one?
The InChIKey is BUWVCUOZBDFSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-4-8(13)12-7(5-6(2)3)9-10-11-12/h6H,4-5H2,1-3H3.
What are the key properties of 1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one?
1-[5-(2-methylpropyl)tetrazol-1-yl]propan-1-one has a molecular weight of 182.23 g/mol, XLogP of 0.92, 3 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-1-yl]propan-1-one is sourced from PubChem (CID 145288448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).