1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one

C6H10N4O2 — CID 129259356

IUPAC1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
SMILESCC(=O)COCCc1nn[nH]n1
InChIInChI=1S/C6H10N4O2/c1-5(11)4-12-3-2-6-7-9-10-8-6/h2-4H2,1H3,(H,7,8,9,10)
InChIKeyPHSFBEKAIDQWID-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.65
Rot. Bonds5

About 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one

1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one (PubChem CID 129259356) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
PubChem CID129259356
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
SMILESCC(=O)COCCc1nn[nH]n1
InChIInChI=1S/C6H10N4O2/c1-5(11)4-12-3-2-6-7-9-10-8-6/h2-4H2,1H3,(H,7,8,9,10)
InChIKeyPHSFBEKAIDQWID-UHFFFAOYSA-N
XLogP-0.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1h-tetrazol-5-ylglyoxylate
CID 126666238
5-(2-propan-2-yloxyethyl)-2H-tetrazole
CID 23381708
5-(2-ethoxyethyl)-2H-tetrazole
CID 43457271
2-(2H-tetrazol-5-yl)ethyl acetate
CID 70454344
5-(2-propoxyethyl)-2H-tetrazole
CID 91087618
3,3-dimethyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
CID 129259586
ethane;1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one
CID 142506364
3-methyl-1-[2-(2H-tetrazol-5-yl)ethoxy]butan-2-one
CID 146424573
1-(2H-tetrazol-5-ylmethoxy)propan-2-one
CID 157049060
2-methyl-2-[2-(2H-tetrazol-5-yl)ethoxy]propanamide
CID 173120319
5-[2-(3-methoxypropoxy)ethyl]-2H-tetrazole
CID 103180680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
The IUPAC name of 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one (CID 129259356) is 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one.
What is the SMILES notation for 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
The canonical SMILES for 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one is CC(=O)COCCc1nn[nH]n1.
What is the InChIKey of 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
The InChIKey is PHSFBEKAIDQWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-5(11)4-12-3-2-6-7-9-10-8-6/h2-4H2,1H3,(H,7,8,9,10).
What are the key properties of 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one?
1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one has a molecular weight of 170.17 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2H-tetrazol-5-yl)ethoxy]propan-2-one is sourced from PubChem (CID 129259356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).