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

C5H8N4O2 — CID 19886012

IUPAC1-methyl-4-(2-oxopropyl)tetrazol-5-one
SMILESCC(=O)Cn1nnn(C)c1=O
InChIInChI=1S/C5H8N4O2/c1-4(10)3-9-5(11)8(2)6-7-9/h3H2,1-2H3
InChIKeyWWQIIZFTTTWRLN-UHFFFAOYSA-N
MW156.15 g/mol
LogP-1.43
Rot. Bonds2

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

1-methyl-4-(2-oxopropyl)tetrazol-5-one (PubChem CID 19886012) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 1-methyl-4-(2-oxopropyl)tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-(2-oxopropyl)tetrazol-5-one
PubChem CID19886012
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name1-methyl-4-(2-oxopropyl)tetrazol-5-one
SMILESCC(=O)Cn1nnn(C)c1=O
InChIInChI=1S/C5H8N4O2/c1-4(10)3-9-5(11)8(2)6-7-9/h3H2,1-2H3
InChIKeyWWQIIZFTTTWRLN-UHFFFAOYSA-N
XLogP-1.43
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-oxopropyl)tetrazol-5-one?
The IUPAC name of 1-methyl-4-(2-oxopropyl)tetrazol-5-one (CID 19886012) is 1-methyl-4-(2-oxopropyl)tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-(2-oxopropyl)tetrazol-5-one?
The canonical SMILES for 1-methyl-4-(2-oxopropyl)tetrazol-5-one is CC(=O)Cn1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-(2-oxopropyl)tetrazol-5-one?
The InChIKey is WWQIIZFTTTWRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-4(10)3-9-5(11)8(2)6-7-9/h3H2,1-2H3.
What are the key properties of 1-methyl-4-(2-oxopropyl)tetrazol-5-one?
1-methyl-4-(2-oxopropyl)tetrazol-5-one has a molecular weight of 156.15 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-oxopropyl)tetrazol-5-one is sourced from PubChem (CID 19886012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).