2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H12N4O6S — CID 71554856

IUPAC2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-c2nc(SCC(=O)O)n[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H12N4O6S/c1-21-8-3-6(7(16(19)20)4-9(8)22-2)11-13-12(15-14-11)23-5-10(17)18/h3-4H,5H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyYCAVZUJTXHZFJY-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.57
Rot. Bonds7

About 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71554856) has the molecular formula C12H12N4O6S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71554856
Molecular FormulaC12H12N4O6S
Molecular Weight340.32 g/mol
Exact Mass340.05
IUPAC Name2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-c2nc(SCC(=O)O)n[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H12N4O6S/c1-21-8-3-6(7(16(19)20)4-9(8)22-2)11-13-12(15-14-11)23-5-10(17)18/h3-4H,5H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyYCAVZUJTXHZFJY-UHFFFAOYSA-N
XLogP1.57
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71554856) is 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(-c2nc(SCC(=O)O)n[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YCAVZUJTXHZFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S/c1-21-8-3-6(7(16(19)20)4-9(8)22-2)11-13-12(15-14-11)23-5-10(17)18/h3-4H,5H2,1-2H3,(H,17,18)(H,13,14,15).
What are the key properties of 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 340.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71554856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).