1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone

C18H18N4O3S — CID 2415521

IUPAC1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-25-17-9-4-13(12(2)23)10-14(17)11-26-18-19-20-21-22(18)15-5-7-16(24)8-6-15/h4-10,24H,3,11H2,1-2H3
InChIKeyKXJFTDWIORYGMP-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.26
Rot. Bonds7

About 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 2415521) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID2415521
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C18H18N4O3S/c1-3-25-17-9-4-13(12(2)23)10-14(17)11-26-18-19-20-21-22(18)15-5-7-16(24)8-6-15/h4-10,24H,3,11H2,1-2H3
InChIKeyKXJFTDWIORYGMP-UHFFFAOYSA-N
XLogP3.26
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[4-Ethoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2110332
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
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
1-(1-Benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2998721
1-(1-benzofuran-2-yl)-2-{[1-(4-hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}ethan-1-one
CID 2809868
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
4-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzamide
CID 2254911

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone (CID 2415521) is 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is KXJFTDWIORYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-25-17-9-4-13(12(2)23)10-14(17)11-26-18-19-20-21-22(18)15-5-7-16(24)8-6-15/h4-10,24H,3,11H2,1-2H3.
What are the key properties of 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 370.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2415521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).