2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone

C19H20N4OS — CID 7762328

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c(C)c1C
InChIInChI=1S/C19H20N4OS/c1-12-10-13(2)18(15(4)14(12)3)17(24)11-25-19-20-21-22-23(19)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3
InChIKeyZOHCJGSFEGHCKI-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.87
Rot. Bonds5

About 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone

2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone (PubChem CID 7762328) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
PubChem CID7762328
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c(C)c1C
InChIInChI=1S/C19H20N4OS/c1-12-10-13(2)18(15(4)14(12)3)17(24)11-25-19-20-21-22-23(19)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3
InChIKeyZOHCJGSFEGHCKI-UHFFFAOYSA-N
XLogP3.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 8021902
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
1-(2-methyl-1H-indol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 722189
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7757146
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7561504

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone (CID 7762328) is 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c(C)c1C.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone?
The InChIKey is ZOHCJGSFEGHCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-10-13(2)18(15(4)14(12)3)17(24)11-25-19-20-21-22-23(19)16-8-6-5-7-9-16/h5-10H,11H2,1-4H3.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone?
2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone has a molecular weight of 352.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 7762328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).