1-ethyl-4-(2-oxopropyl)tetrazol-5-one

C6H10N4O2 — CID 54036166

IUPAC1-ethyl-4-(2-oxopropyl)tetrazol-5-one
SMILESCCn1nnn(CC(C)=O)c1=O
InChIInChI=1S/C6H10N4O2/c1-3-9-6(12)10(8-7-9)4-5(2)11/h3-4H2,1-2H3
InChIKeyLJCDYLARRIZWLW-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.95
Rot. Bonds3

About 1-ethyl-4-(2-oxopropyl)tetrazol-5-one

1-ethyl-4-(2-oxopropyl)tetrazol-5-one (PubChem CID 54036166) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-ethyl-4-(2-oxopropyl)tetrazol-5-one.

Molecular Properties

Compound Name1-ethyl-4-(2-oxopropyl)tetrazol-5-one
PubChem CID54036166
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name1-ethyl-4-(2-oxopropyl)tetrazol-5-one
SMILESCCn1nnn(CC(C)=O)c1=O
InChIInChI=1S/C6H10N4O2/c1-3-9-6(12)10(8-7-9)4-5(2)11/h3-4H2,1-2H3
InChIKeyLJCDYLARRIZWLW-UHFFFAOYSA-N
XLogP-0.95
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-oxopropyl)tetrazol-5-one?
The IUPAC name of 1-ethyl-4-(2-oxopropyl)tetrazol-5-one (CID 54036166) is 1-ethyl-4-(2-oxopropyl)tetrazol-5-one.
What is the SMILES notation for 1-ethyl-4-(2-oxopropyl)tetrazol-5-one?
The canonical SMILES for 1-ethyl-4-(2-oxopropyl)tetrazol-5-one is CCn1nnn(CC(C)=O)c1=O.
What is the InChIKey of 1-ethyl-4-(2-oxopropyl)tetrazol-5-one?
The InChIKey is LJCDYLARRIZWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-3-9-6(12)10(8-7-9)4-5(2)11/h3-4H2,1-2H3.
What are the key properties of 1-ethyl-4-(2-oxopropyl)tetrazol-5-one?
1-ethyl-4-(2-oxopropyl)tetrazol-5-one has a molecular weight of 170.17 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-oxopropyl)tetrazol-5-one is sourced from PubChem (CID 54036166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).