1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C18H16F2N4O3S — CID 16536022

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)ccc1OC(F)F
InChIInChI=1S/C18H16F2N4O3S/c1-11-7-8-15(27-17(19)20)12(9-11)14(25)10-28-18-21-22-23-24(18)13-5-3-4-6-16(13)26-2/h3-9,17H,10H2,1-2H3
InChIKeyAAVMRUVMJFPRJV-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.56
Rot. Bonds8

About 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 16536022) has the molecular formula C18H16F2N4O3S and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID16536022
Molecular FormulaC18H16F2N4O3S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)ccc1OC(F)F
InChIInChI=1S/C18H16F2N4O3S/c1-11-7-8-15(27-17(19)20)12(9-11)14(25)10-28-18-21-22-23-24(18)13-5-3-4-6-16(13)26-2/h3-9,17H,10H2,1-2H3
InChIKeyAAVMRUVMJFPRJV-UHFFFAOYSA-N
XLogP3.56
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2689745
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
1-(3,4-dimethoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485459
1-(5-fluoro-2-methoxyphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561633
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7856074
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 4813013
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 16536022) is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccccc1-n1nnnc1SCC(=O)c1cc(C)ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is AAVMRUVMJFPRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S/c1-11-7-8-15(27-17(19)20)12(9-11)14(25)10-28-18-21-22-23-24(18)13-5-3-4-6-16(13)26-2/h3-9,17H,10H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 406.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 16536022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).