5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid

C10H8N4O5S — CID 60702191

IUPAC5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C10H8N4O5S/c1-13-9(17)11-12-10(13)20-5-2-3-7(14(18)19)6(4-5)8(15)16/h2-4H,1H3,(H,11,17)(H,15,16)
InChIKeyLVSFEXPKCQYXJX-UHFFFAOYSA-N
MW296.26 g/mol
LogP0.87
Rot. Bonds4

About 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid

5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid (PubChem CID 60702191) has the molecular formula C10H8N4O5S and a molecular weight of 296.26 g/mol. Its IUPAC name is 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
PubChem CID60702191
Molecular FormulaC10H8N4O5S
Molecular Weight296.26 g/mol
Exact Mass296.02
IUPAC Name5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C10H8N4O5S/c1-13-9(17)11-12-10(13)20-5-2-3-7(14(18)19)6(4-5)8(15)16/h2-4H,1H3,(H,11,17)(H,15,16)
InChIKeyLVSFEXPKCQYXJX-UHFFFAOYSA-N
XLogP0.87
TPSA131.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
CID 115932599
4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114907618
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515
2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115501647
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid (CID 60702191) is 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid is Cn1c(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)n[nH]c1=O.
What is the InChIKey of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The InChIKey is LVSFEXPKCQYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5S/c1-13-9(17)11-12-10(13)20-5-2-3-7(14(18)19)6(4-5)8(15)16/h2-4H,1H3,(H,11,17)(H,15,16).
What are the key properties of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid has a molecular weight of 296.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 60702191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).