3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one

C8H12N4O2 — CID 107044558

IUPAC3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one
SMILESCn1nnc(CC2COCCC2=O)n1
InChIInChI=1S/C8H12N4O2/c1-12-10-8(9-11-12)4-6-5-14-3-2-7(6)13/h6H,2-5H2,1H3
InChIKeyRQPJLMHNDANAEG-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.64
Rot. Bonds2

About 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one

3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one (PubChem CID 107044558) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one
PubChem CID107044558
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one
SMILESCn1nnc(CC2COCCC2=O)n1
InChIInChI=1S/C8H12N4O2/c1-12-10-8(9-11-12)4-6-5-14-3-2-7(6)13/h6H,2-5H2,1H3
InChIKeyRQPJLMHNDANAEG-UHFFFAOYSA-N
XLogP-0.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
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-[(2-methyltetrazol-5-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one (CID 107044558) is 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one is Cn1nnc(CC2COCCC2=O)n1.
What is the InChIKey of 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one?
The InChIKey is RQPJLMHNDANAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-12-10-8(9-11-12)4-6-5-14-3-2-7(6)13/h6H,2-5H2,1H3.
What are the key properties of 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one?
3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one has a molecular weight of 196.21 g/mol, XLogP of -0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyltetrazol-5-yl)methyl]oxan-4-one is sourced from PubChem (CID 107044558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).