1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one

C8H14N4O2 — CID 107063510

IUPAC1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one
SMILESCC(C)OCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-6(2)14-5-7(13)4-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyKQHIIMXFDFEMAV-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.25
Rot. Bonds5

About 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one

1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one (PubChem CID 107063510) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one
PubChem CID107063510
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one
SMILESCC(C)OCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O2/c1-6(2)14-5-7(13)4-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyKQHIIMXFDFEMAV-UHFFFAOYSA-N
XLogP-0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one (CID 107063510) is 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one is CC(C)OCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one?
The InChIKey is KQHIIMXFDFEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-6(2)14-5-7(13)4-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one?
1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one has a molecular weight of 198.23 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one is sourced from PubChem (CID 107063510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).