2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H16ClN4O4S- — CID 163658944

IUPAC2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCON([O-])c1cc(-c2cc(Cl)c3ccccc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C21H16ClN4O4S/c1-30-26(29)16-8-13(14-6-12-4-2-3-5-17(12)18(22)10-14)7-15(9-16)20-23-21(25-24-20)31-11-19(27)28/h2-10H,11H2,1H3,(H,27,28)(H,23,24,25)/q-1
InChIKeyISRVUELVGRWCQK-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.99
Rot. Bonds7

About 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 163658944) has the molecular formula C21H16ClN4O4S- and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID163658944
Molecular FormulaC21H16ClN4O4S-
Molecular Weight455.90 g/mol
Exact Mass455.06
IUPAC Name2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCON([O-])c1cc(-c2cc(Cl)c3ccccc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C21H16ClN4O4S/c1-30-26(29)16-8-13(14-6-12-4-2-3-5-17(12)18(22)10-14)7-15(9-16)20-23-21(25-24-20)31-11-19(27)28/h2-10H,11H2,1H3,(H,27,28)(H,23,24,25)/q-1
InChIKeyISRVUELVGRWCQK-UHFFFAOYSA-N
XLogP4.99
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.99
H-Bond Donors ≤ 52
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-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478229
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414317
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478257

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 163658944) is 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CON([O-])c1cc(-c2cc(Cl)c3ccccc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ISRVUELVGRWCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN4O4S/c1-30-26(29)16-8-13(14-6-12-4-2-3-5-17(12)18(22)10-14)7-15(9-16)20-23-21(25-24-20)31-11-19(27)28/h2-10H,11H2,1H3,(H,27,28)(H,23,24,25)/q-1.
What are the key properties of 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 455.90 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 163658944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).