2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone

C19H20N4OS — CID 21178908

IUPAC2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C19H20N4OS/c1-12-6-5-7-16(10-12)23-19(20-21-22-23)25-11-17(24)18-14(3)8-13(2)9-15(18)4/h5-10H,11H2,1-4H3
InChIKeyKPRPHEAGILGVBI-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone

2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 21178908) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID21178908
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C19H20N4OS/c1-12-6-5-7-16(10-12)23-19(20-21-22-23)25-11-17(24)18-14(3)8-13(2)9-15(18)4/h5-10H,11H2,1-4H3
InChIKeyKPRPHEAGILGVBI-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-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 7762328
1-(1H-indol-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2078186
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-(3-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7674908
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 1455221

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone (CID 21178908) is 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone is Cc1cccc(-n2nnnc2SCC(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is KPRPHEAGILGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-6-5-7-16(10-12)23-19(20-21-22-23)25-11-17(24)18-14(3)8-13(2)9-15(18)4/h5-10H,11H2,1-4H3.
What are the key properties of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone?
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)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-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 21178908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).