2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H12N4O5S — CID 144951841

IUPAC2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(NO)cc(-c2nc(SCC(=O)O)n[nH]2)c1O
InChIInChI=1S/C11H12N4O5S/c1-20-7-3-5(15-19)2-6(9(7)18)10-12-11(14-13-10)21-4-8(16)17/h2-3,15,18-19H,4H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyBFPXDPCLZOGFAV-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.16
Rot. Bonds6

About 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 144951841) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID144951841
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(NO)cc(-c2nc(SCC(=O)O)n[nH]2)c1O
InChIInChI=1S/C11H12N4O5S/c1-20-7-3-5(15-19)2-6(9(7)18)10-12-11(14-13-10)21-4-8(16)17/h2-3,15,18-19H,4H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyBFPXDPCLZOGFAV-UHFFFAOYSA-N
XLogP1.16
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 138524976
2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid
CID 71554787
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
2-[[5-[3-(hydroxyamino)-5-[3-(methylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951757
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 126620868
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610664

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 144951841) is 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(NO)cc(-c2nc(SCC(=O)O)n[nH]2)c1O.
What is the InChIKey of 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BFPXDPCLZOGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-20-7-3-5(15-19)2-6(9(7)18)10-12-11(14-13-10)21-4-8(16)17/h2-3,15,18-19H,4H2,1H3,(H,16,17)(H,12,13,14).
What are the key properties of 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 144951841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).