2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

C15H13Cl2N4O3S+ — CID 169244116

IUPAC2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSC1=NN[NH2+]N1c1ccc(Cl)cc1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12Cl2N4O3S/c16-9-2-3-11(10(17)6-9)21-15(18-19-20-21)25-7-14(24)8-1-4-12(22)13(23)5-8/h1-6,19-20,22-23H,7H2/p+1
InChIKeyWTERBNACSJZLMT-UHFFFAOYSA-O
MW400.27 g/mol
LogP2.09
Rot. Bonds4

About 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 169244116) has the molecular formula C15H13Cl2N4O3S+ and a molecular weight of 400.27 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID169244116
Molecular FormulaC15H13Cl2N4O3S+
Molecular Weight400.27 g/mol
Exact Mass399.01
IUPAC Name2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSC1=NN[NH2+]N1c1ccc(Cl)cc1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12Cl2N4O3S/c16-9-2-3-11(10(17)6-9)21-15(18-19-20-21)25-7-14(24)8-1-4-12(22)13(23)5-8/h1-6,19-20,22-23H,7H2/p+1
InChIKeyWTERBNACSJZLMT-UHFFFAOYSA-O
XLogP2.09
TPSA101.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 169244116) is 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is O=C(CSC1=NN[NH2+]N1c1ccc(Cl)cc1Cl)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is WTERBNACSJZLMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12Cl2N4O3S/c16-9-2-3-11(10(17)6-9)21-15(18-19-20-21)25-7-14(24)8-1-4-12(22)13(23)5-8/h1-6,19-20,22-23H,7H2/p+1.
What are the key properties of 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 400.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)-2,3-dihydrotetrazol-2-ium-5-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 169244116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).