3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide

C16H14N4O5S — CID 163693585

IUPAC3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3ccc(O)cc3)cc([NH+]([O-])O)c2)n1
InChIInChI=1S/C16H14N4O5S/c21-13-3-1-9(2-4-13)10-5-11(7-12(6-10)20(24)25)15-17-16(19-18-15)26-8-14(22)23/h1-7,20-21,24H,8H2,(H,22,23)(H,17,18,19)
InChIKeyJVAZJVNTQQMIOX-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.42
Rot. Bonds6

About 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide

3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide (PubChem CID 163693585) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide.

Molecular Properties

Compound Name3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
PubChem CID163693585
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3ccc(O)cc3)cc([NH+]([O-])O)c2)n1
InChIInChI=1S/C16H14N4O5S/c21-13-3-1-9(2-4-13)10-5-11(7-12(6-10)20(24)25)15-17-16(19-18-15)26-8-14(22)23/h1-7,20-21,24H,8H2,(H,22,23)(H,17,18,19)
InChIKeyJVAZJVNTQQMIOX-UHFFFAOYSA-N
XLogP1.42
TPSA146.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
4-[3-[(E)-2,3-diiodoprop-2-enyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
CID 137267282
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123499431
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
CID 144951551
2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 163658944
2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478229

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide?
The IUPAC name of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide (CID 163693585) is 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide.
What is the SMILES notation for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide?
The canonical SMILES for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide is O=C(O)CSc1n[nH]c(-c2cc(-c3ccc(O)cc3)cc([NH+]([O-])O)c2)n1.
What is the InChIKey of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide?
The InChIKey is JVAZJVNTQQMIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c21-13-3-1-9(2-4-13)10-5-11(7-12(6-10)20(24)25)15-17-16(19-18-15)26-8-14(22)23/h1-7,20-21,24H,8H2,(H,22,23)(H,17,18,19).
What are the key properties of 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide?
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide has a molecular weight of 374.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide is sourced from PubChem (CID 163693585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).