4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one

C12H16N4O — CID 23442290

IUPAC4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(C2=NNN(C)N2)cc1
InChIInChI=1S/C12H16N4O/c1-9(17)3-4-10-5-7-11(8-6-10)12-13-15-16(2)14-12/h5-8,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyYPZARTHTWCIIBP-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.82
Rot. Bonds4

About 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one

4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one (PubChem CID 23442290) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one
PubChem CID23442290
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(C2=NNN(C)N2)cc1
InChIInChI=1S/C12H16N4O/c1-9(17)3-4-10-5-7-11(8-6-10)12-13-15-16(2)14-12/h5-8,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyYPZARTHTWCIIBP-UHFFFAOYSA-N
XLogP0.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one?
The IUPAC name of 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one (CID 23442290) is 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one is CC(=O)CCc1ccc(C2=NNN(C)N2)cc1.
What is the InChIKey of 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one?
The InChIKey is YPZARTHTWCIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(17)3-4-10-5-7-11(8-6-10)12-13-15-16(2)14-12/h5-8,15H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one?
4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one has a molecular weight of 232.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]butan-2-one is sourced from PubChem (CID 23442290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).