[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium

C10H10BrN4O3S+ — CID 144951551

IUPAC[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
SMILESO=C(O)CSc1n[nH]c(-c2cc(Br)cc([NH2+]O)c2)n1
InChIInChI=1S/C10H9BrN4O3S/c11-6-1-5(2-7(3-6)15-18)9-12-10(14-13-9)19-4-8(16)17/h1-3,15,18H,4H2,(H,16,17)(H,12,13,14)/p+1
InChIKeyXMTSPPXARPRNML-UHFFFAOYSA-O
MW346.19 g/mol
LogP1.00
Rot. Bonds5

About [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium

[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium (PubChem CID 144951551) has the molecular formula C10H10BrN4O3S+ and a molecular weight of 346.19 g/mol. Its IUPAC name is [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
PubChem CID144951551
Molecular FormulaC10H10BrN4O3S+
Molecular Weight346.19 g/mol
Exact Mass344.97
IUPAC Name[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
SMILESO=C(O)CSc1n[nH]c(-c2cc(Br)cc([NH2+]O)c2)n1
InChIInChI=1S/C10H9BrN4O3S/c11-6-1-5(2-7(3-6)15-18)9-12-10(14-13-9)19-4-8(16)17/h1-3,15,18H,4H2,(H,16,17)(H,12,13,14)/p+1
InChIKeyXMTSPPXARPRNML-UHFFFAOYSA-O
XLogP1.00
TPSA115.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium
CID 144951833
2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480096
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 140774818
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-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium?
The IUPAC name of [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium (CID 144951551) is [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium.
What is the SMILES notation for [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium?
The canonical SMILES for [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium is O=C(O)CSc1n[nH]c(-c2cc(Br)cc([NH2+]O)c2)n1.
What is the InChIKey of [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium?
The InChIKey is XMTSPPXARPRNML-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9BrN4O3S/c11-6-1-5(2-7(3-6)15-18)9-12-10(14-13-9)19-4-8(16)17/h1-3,15,18H,4H2,(H,16,17)(H,12,13,14)/p+1.
What are the key properties of [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium?
[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium has a molecular weight of 346.19 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium is sourced from PubChem (CID 144951551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).