1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C23H28N4O2S — CID 2054513

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCC(C)(C)c1cc(C(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28N4O2S/c1-22(2,3)17-12-15(13-18(20(17)29)23(4,5)6)19(28)14-30-21-24-25-26-27(21)16-10-8-7-9-11-16/h7-13,29H,14H2,1-6H3
InChIKeyMZHXJBMTKIQSCD-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.94
Rot. Bonds5

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2054513) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2054513
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCC(C)(C)c1cc(C(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28N4O2S/c1-22(2,3)17-12-15(13-18(20(17)29)23(4,5)6)19(28)14-30-21-24-25-26-27(21)16-10-8-7-9-11-16/h7-13,29H,14H2,1-6H3
InChIKeyMZHXJBMTKIQSCD-UHFFFAOYSA-N
XLogP4.94
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.94
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
1-(3,4-Dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 713665
3-{[1-(4-hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}indan-1-one
CID 2809869
1-[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 4968520
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
1-(3,5-DI-Tert-BU-4-HO-PH)-2-(4-phenyl-4H-(1,2,4)triazol-3-ylsulfanyl)-ethanone
CID 1898238
1-[4-Ethoxy-3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 2415521
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
1-(4-Hydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 578393
1-(4-Methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 1039864
2-[(5-Anilino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone
CID 1931480

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2054513) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is CC(C)(C)c1cc(C(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is MZHXJBMTKIQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-22(2,3)17-12-15(13-18(20(17)29)23(4,5)6)19(28)14-30-21-24-25-26-27(21)16-10-8-7-9-11-16/h7-13,29H,14H2,1-6H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 424.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2054513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).