1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone

C4H8N4O — CID 145090222

IUPAC1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone
SMILESCC(=O)C1=NNN(C)N1
InChIInChI=1S/C4H8N4O/c1-3(9)4-5-7-8(2)6-4/h7H,1-2H3,(H,5,6)
InChIKeyFRLPUNFXBGDONL-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.16
Rot. Bonds1

About 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone

1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone (PubChem CID 145090222) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone
PubChem CID145090222
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone
SMILESCC(=O)C1=NNN(C)N1
InChIInChI=1S/C4H8N4O/c1-3(9)4-5-7-8(2)6-4/h7H,1-2H3,(H,5,6)
InChIKeyFRLPUNFXBGDONL-UHFFFAOYSA-N
XLogP-1.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone?
The IUPAC name of 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone (CID 145090222) is 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone?
The canonical SMILES for 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone is CC(=O)C1=NNN(C)N1.
What is the InChIKey of 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone?
The InChIKey is FRLPUNFXBGDONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-3(9)4-5-7-8(2)6-4/h7H,1-2H3,(H,5,6).
What are the key properties of 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone?
1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone has a molecular weight of 128.13 g/mol, XLogP of -1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dihydrotetrazol-5-yl)ethanone is sourced from PubChem (CID 145090222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).