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

C9H5ClN4O4S — CID 107191488

IUPAC3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Sc1ncn[nH]1
InChIInChI=1S/C9H5ClN4O4S/c10-6-2-4(14(17)18)1-5(8(15)16)7(6)19-9-11-3-12-13-9/h1-3H,(H,15,16)(H,11,12,13)
InChIKeyXUQYJIORPKQZOF-UHFFFAOYSA-N
MW300.68 g/mol
LogP2.22
Rot. Bonds4

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

3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (PubChem CID 107191488) has the molecular formula C9H5ClN4O4S and a molecular weight of 300.68 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
PubChem CID107191488
Molecular FormulaC9H5ClN4O4S
Molecular Weight300.68 g/mol
Exact Mass299.97
IUPAC Name3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Sc1ncn[nH]1
InChIInChI=1S/C9H5ClN4O4S/c10-6-2-4(14(17)18)1-5(8(15)16)7(6)19-9-11-3-12-13-9/h1-3H,(H,15,16)(H,11,12,13)
InChIKeyXUQYJIORPKQZOF-UHFFFAOYSA-N
XLogP2.22
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.68
LogP ≤ 52.22
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

3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772708
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 2477780
4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 82784315
4-chloro-5-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
CID 62102349
propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
CID 56772848
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (CID 107191488) is 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Sc1ncn[nH]1.
What is the InChIKey of 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The InChIKey is XUQYJIORPKQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O4S/c10-6-2-4(14(17)18)1-5(8(15)16)7(6)19-9-11-3-12-13-9/h1-3H,(H,15,16)(H,11,12,13).
What are the key properties of 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid has a molecular weight of 300.68 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107191488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).