1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one

C16H14N4O2S — CID 4968520

IUPAC1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
SMILESCC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-11(21)15(12-5-3-2-4-6-12)23-16-17-18-19-20(16)13-7-9-14(22)10-8-13/h2-10,15,22H,1H3
InChIKeyGMTOLUXTWCCHGO-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.79
Rot. Bonds5

About 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one

1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one (PubChem CID 4968520) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
PubChem CID4968520
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
SMILESCC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-11(21)15(12-5-3-2-4-6-12)23-16-17-18-19-20(16)13-7-9-14(22)10-8-13/h2-10,15,22H,1H3
InChIKeyGMTOLUXTWCCHGO-UHFFFAOYSA-N
XLogP2.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-2-(1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio)ethanone
CID 2809808
4-nitro-2-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}phenol
CID 836732
4-{5-[(2-bromobenzyl)sulfanyl]-1H-tetraazol-1-yl}phenol
CID 1017455
3-{[1-(4-hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}indan-1-one
CID 2809869
4-[5-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 4815411
4-[5-[(5-Fluoro-2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 8177315
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
1-(3-Methoxy-phenyl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651816
4-[5-[(3-Methoxyphenyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 2126769
1-(2,4-Dihydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2415979
1-[3-[[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4882191

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
The IUPAC name of 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one (CID 4968520) is 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one.
What is the SMILES notation for 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
The canonical SMILES for 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one is CC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
The InChIKey is GMTOLUXTWCCHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-11(21)15(12-5-3-2-4-6-12)23-16-17-18-19-20(16)13-7-9-14(22)10-8-13/h2-10,15,22H,1H3.
What are the key properties of 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one has a molecular weight of 326.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one is sourced from PubChem (CID 4968520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).