4-phenyl-1-(tetrazol-1-yl)butan-2-one

C11H12N4O — CID 25141638

IUPAC4-phenyl-1-(tetrazol-1-yl)butan-2-one
SMILESO=C(CCc1ccccc1)Cn1cnnn1
InChIInChI=1S/C11H12N4O/c16-11(8-15-9-12-13-14-15)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyMKWPCOOBQRLYKX-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.88
Rot. Bonds5

About 4-phenyl-1-(tetrazol-1-yl)butan-2-one

4-phenyl-1-(tetrazol-1-yl)butan-2-one (PubChem CID 25141638) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-phenyl-1-(tetrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-phenyl-1-(tetrazol-1-yl)butan-2-one
PubChem CID25141638
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-phenyl-1-(tetrazol-1-yl)butan-2-one
SMILESO=C(CCc1ccccc1)Cn1cnnn1
InChIInChI=1S/C11H12N4O/c16-11(8-15-9-12-13-14-15)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyMKWPCOOBQRLYKX-UHFFFAOYSA-N
XLogP0.88
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
2-[2-phenylethyl-[2-(tetrazol-1-yl)acetyl]amino]acetic acid
CID 119347669
3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 81369358
1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
N-methyl-N-phenyl-2-(tetrazol-1-yl)acetamide
CID 110856918
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
N-[(1S)-1,2-diphenylethyl]-2-(tetrazol-1-yl)acetamide
CID 9117476
3-(4-ethylphenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78904858
1-(2-chlorophenyl)-2-(tetrazol-1-yl)ethanone
CID 52914739
1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
CID 57339888
1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one
CID 44604485
methanamine;1-phenylpentan-3-one
CID 167492251

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(tetrazol-1-yl)butan-2-one?
The IUPAC name of 4-phenyl-1-(tetrazol-1-yl)butan-2-one (CID 25141638) is 4-phenyl-1-(tetrazol-1-yl)butan-2-one.
What is the SMILES notation for 4-phenyl-1-(tetrazol-1-yl)butan-2-one?
The canonical SMILES for 4-phenyl-1-(tetrazol-1-yl)butan-2-one is O=C(CCc1ccccc1)Cn1cnnn1.
What is the InChIKey of 4-phenyl-1-(tetrazol-1-yl)butan-2-one?
The InChIKey is MKWPCOOBQRLYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c16-11(8-15-9-12-13-14-15)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 4-phenyl-1-(tetrazol-1-yl)butan-2-one?
4-phenyl-1-(tetrazol-1-yl)butan-2-one has a molecular weight of 216.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(tetrazol-1-yl)butan-2-one is sourced from PubChem (CID 25141638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).