4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

C9H6N4O4S — CID 82784315

IUPAC4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Sc2ncn[nH]2)c1
InChIInChI=1S/C9H6N4O4S/c14-8(15)5-1-2-6(13(16)17)7(3-5)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12)
InChIKeyHRHWRTSOMMSZCO-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.56
Rot. Bonds4

About 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (PubChem CID 82784315) has the molecular formula C9H6N4O4S and a molecular weight of 266.24 g/mol. Its IUPAC name is 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
PubChem CID82784315
Molecular FormulaC9H6N4O4S
Molecular Weight266.24 g/mol
Exact Mass266.01
IUPAC Name4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Sc2ncn[nH]2)c1
InChIInChI=1S/C9H6N4O4S/c14-8(15)5-1-2-6(13(16)17)7(3-5)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12)
InChIKeyHRHWRTSOMMSZCO-UHFFFAOYSA-N
XLogP1.56
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea
CID 4567512
2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
CID 98005258
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 2477780
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
CID 71699045
5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772708
N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
CID 136890329
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790124
propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
CID 56772848
4-fluoro-3-[(5-methyl-4-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 83270092
4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554481
3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 82989401

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (CID 82784315) is 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Sc2ncn[nH]2)c1.
What is the InChIKey of 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The InChIKey is HRHWRTSOMMSZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S/c14-8(15)5-1-2-6(13(16)17)7(3-5)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12).
What are the key properties of 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid has a molecular weight of 266.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 82784315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).