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

C10H8N4O4S — CID 104602672

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
SMILESCn1ncnc1Sc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C10H8N4O4S/c1-13-10(11-5-12-13)19-8-4-6(14(17)18)2-3-7(8)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyFMDUNLBYXGCMKS-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.57
Rot. Bonds4

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

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid (PubChem CID 104602672) has the molecular formula C10H8N4O4S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
PubChem CID104602672
Molecular FormulaC10H8N4O4S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
SMILESCn1ncnc1Sc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C10H8N4O4S/c1-13-10(11-5-12-13)19-8-4-6(14(17)18)2-3-7(8)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyFMDUNLBYXGCMKS-UHFFFAOYSA-N
XLogP1.57
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761240
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
bis(4-nitrophthalic acid);zirconium
CID 5176883
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
CID 170761196
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid (CID 104602672) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid is Cn1ncnc1Sc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid?
The InChIKey is FMDUNLBYXGCMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-13-10(11-5-12-13)19-8-4-6(14(17)18)2-3-7(8)9(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid has a molecular weight of 280.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid is sourced from PubChem (CID 104602672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).