3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one

C7H12N4O2 — CID 107047283

IUPAC3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O2/c1-5(13-3)6(12)4-7-8-10-11(2)9-7/h5H,4H2,1-3H3
InChIKeyXKNZKRXNQKWFPV-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.64
Rot. Bonds4

About 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one

3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107047283) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107047283
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCOC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4O2/c1-5(13-3)6(12)4-7-8-10-11(2)9-7/h5H,4H2,1-3H3
InChIKeyXKNZKRXNQKWFPV-UHFFFAOYSA-N
XLogP-0.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107047283) is 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one is COC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is XKNZKRXNQKWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-5(13-3)6(12)4-7-8-10-11(2)9-7/h5H,4H2,1-3H3.
What are the key properties of 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one?
3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 184.20 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107047283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).