2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone

C17H15FN4OS — CID 7660845

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)c1ccccc1F
InChIInChI=1S/C17H15FN4OS/c1-11-6-5-7-12(2)16(11)22-17(19-20-21-22)24-10-15(23)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3
InChIKeyPHCRYJIZLPWDNE-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.39
Rot. Bonds5

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone (PubChem CID 7660845) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
PubChem CID7660845
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)c1ccccc1F
InChIInChI=1S/C17H15FN4OS/c1-11-6-5-7-12(2)16(11)22-17(19-20-21-22)24-10-15(23)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3
InChIKeyPHCRYJIZLPWDNE-UHFFFAOYSA-N
XLogP3.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-difluorophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17424140
N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
CID 7532167
2-(1-ethyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 1452221
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8916913
N-[4-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 51184705
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 7660911
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532099
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7660850

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone (CID 7660845) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone is Cc1cccc(C)c1-n1nnnc1SCC(=O)c1ccccc1F.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
The InChIKey is PHCRYJIZLPWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-11-6-5-7-12(2)16(11)22-17(19-20-21-22)24-10-15(23)13-8-3-4-9-14(13)18/h3-9H,10H2,1-2H3.
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone has a molecular weight of 342.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 7660845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).