1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one

C12H14N4O3S — CID 44604485

IUPAC1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one
SMILESCS(=O)(=O)c1nnnn1CC(=O)CCc1ccccc1
InChIInChI=1S/C12H14N4O3S/c1-20(18,19)12-13-14-15-16(12)9-11(17)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyVHYXIFTUEFBEMT-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.28
Rot. Bonds6

About 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one

1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one (PubChem CID 44604485) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one
PubChem CID44604485
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one
SMILESCS(=O)(=O)c1nnnn1CC(=O)CCc1ccccc1
InChIInChI=1S/C12H14N4O3S/c1-20(18,19)12-13-14-15-16(12)9-11(17)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyVHYXIFTUEFBEMT-UHFFFAOYSA-N
XLogP0.28
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
4-methylsulfonyl-1-(2-oxo-4-phenylbutyl)azetidin-2-one
CID 18781942
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
methanamine;1-phenylpentan-3-one
CID 167492251
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
2-(5-tert-butyltetrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 60548380
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
1-[(4-methoxyphenyl)methyl]-5-(3-phenylpropylsulfonyl)tetrazole
CID 176890412
1-benzyltetrazole-5-carboxamide
CID 122714819
N-[2-[1-[2-(4-ethylanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide
CID 1083726

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one (CID 44604485) is 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one is CS(=O)(=O)c1nnnn1CC(=O)CCc1ccccc1.
What is the InChIKey of 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is VHYXIFTUEFBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-20(18,19)12-13-14-15-16(12)9-11(17)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one?
1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 294.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 44604485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).