1-(5-propan-2-yltetrazol-2-yl)propan-2-one

C7H12N4O — CID 159627136

IUPAC1-(5-propan-2-yltetrazol-2-yl)propan-2-one
SMILESCC(=O)Cn1nnc(C(C)C)n1
InChIInChI=1S/C7H12N4O/c1-5(2)7-8-10-11(9-7)4-6(3)12/h5H,4H2,1-3H3
InChIKeyGHMIUHSKFSOUGX-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.39
Rot. Bonds3

About 1-(5-propan-2-yltetrazol-2-yl)propan-2-one

1-(5-propan-2-yltetrazol-2-yl)propan-2-one (PubChem CID 159627136) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(5-propan-2-yltetrazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-propan-2-yltetrazol-2-yl)propan-2-one
PubChem CID159627136
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name1-(5-propan-2-yltetrazol-2-yl)propan-2-one
SMILESCC(=O)Cn1nnc(C(C)C)n1
InChIInChI=1S/C7H12N4O/c1-5(2)7-8-10-11(9-7)4-6(3)12/h5H,4H2,1-3H3
InChIKeyGHMIUHSKFSOUGX-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yltetrazol-2-yl)propan-2-one?
The IUPAC name of 1-(5-propan-2-yltetrazol-2-yl)propan-2-one (CID 159627136) is 1-(5-propan-2-yltetrazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(5-propan-2-yltetrazol-2-yl)propan-2-one?
The canonical SMILES for 1-(5-propan-2-yltetrazol-2-yl)propan-2-one is CC(=O)Cn1nnc(C(C)C)n1.
What is the InChIKey of 1-(5-propan-2-yltetrazol-2-yl)propan-2-one?
The InChIKey is GHMIUHSKFSOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(2)7-8-10-11(9-7)4-6(3)12/h5H,4H2,1-3H3.
What are the key properties of 1-(5-propan-2-yltetrazol-2-yl)propan-2-one?
1-(5-propan-2-yltetrazol-2-yl)propan-2-one has a molecular weight of 168.20 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yltetrazol-2-yl)propan-2-one is sourced from PubChem (CID 159627136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).