2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone

C17H16N4O2S — CID 659783

IUPAC2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone
SMILESCCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O2S/c1-2-23-15-10-8-14(9-11-15)21-17(18-19-20-21)24-12-16(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyIQWRKEWHQDQHNH-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.04
Rot. Bonds7

About 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone

2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone (PubChem CID 659783) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone
PubChem CID659783
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone
SMILESCCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O2S/c1-2-23-15-10-8-14(9-11-15)21-17(18-19-20-21)24-12-16(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyIQWRKEWHQDQHNH-UHFFFAOYSA-N
XLogP3.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(dimethylamino)-2-[1-(4-methoxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]-1-phenylprop-2-en-1-one
CID 2825455
1-(4-fluorophenyl)-2-(1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio)ethanone
CID 2809808
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
4-(((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)sulfonyl)methyl)benzoic acid
CID 1266779
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
3-[2-(1-Phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one
CID 1293242
1-[4-Ethoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2110332
Ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
1-[4-Methoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2565652
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone (CID 659783) is 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone is CCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone?
The InChIKey is IQWRKEWHQDQHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-23-15-10-8-14(9-11-15)21-17(18-19-20-21)24-12-16(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone?
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone has a molecular weight of 340.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 659783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).