1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one

C16H14N4O2S — CID 10734899

IUPAC1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-12(15(21)13-8-4-2-5-9-13)23(22)16-17-18-19-20(16)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyKUHXXLFULVNAAW-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.04
Rot. Bonds5

About 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one

1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one (PubChem CID 10734899) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one.

Molecular Properties

Compound Name1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one
PubChem CID10734899
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-12(15(21)13-8-4-2-5-9-13)23(22)16-17-18-19-20(16)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyKUHXXLFULVNAAW-UHFFFAOYSA-N
XLogP2.04
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile
CID 27046704
(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7865405
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
2-[methyl-(1-phenyltetrazol-5-yl)amino]propanoic acid
CID 62637944
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398
4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
CID 79417789
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
5-(1-methylsulfonylethyl)-1-phenyltetrazole
CID 47226147
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
(2R)-2-amino-N-[1-(1-phenyltetrazol-5-yl)ethyl]propanamide
CID 119328864
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one?
The IUPAC name of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one (CID 10734899) is 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one.
What is the SMILES notation for 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one?
The canonical SMILES for 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one is CC(C(=O)c1ccccc1)S(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one?
The InChIKey is KUHXXLFULVNAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-12(15(21)13-8-4-2-5-9-13)23(22)16-17-18-19-20(16)14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one?
1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one has a molecular weight of 326.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfinylpropan-1-one is sourced from PubChem (CID 10734899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).