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

C11H10N4O4S — CID 115542662

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCc1nnc(Sc2cccc(C(=O)O)c2[N+](=O)[O-])n1C
InChIInChI=1S/C11H10N4O4S/c1-6-12-13-11(14(6)2)20-8-5-3-4-7(10(16)17)9(8)15(18)19/h3-5H,1-2H3,(H,16,17)
InChIKeyHPZMBYCCNKJGPK-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.88
Rot. Bonds4

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid (PubChem CID 115542662) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
PubChem CID115542662
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCc1nnc(Sc2cccc(C(=O)O)c2[N+](=O)[O-])n1C
InChIInChI=1S/C11H10N4O4S/c1-6-12-13-11(14(6)2)20-8-5-3-4-7(10(16)17)9(8)15(18)19/h3-5H,1-2H3,(H,16,17)
InChIKeyHPZMBYCCNKJGPK-UHFFFAOYSA-N
XLogP1.88
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.88
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 63539556
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
CID 79517455

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid (CID 115542662) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid is Cc1nnc(Sc2cccc(C(=O)O)c2[N+](=O)[O-])n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The InChIKey is HPZMBYCCNKJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-6-12-13-11(14(6)2)20-8-5-3-4-7(10(16)17)9(8)15(18)19/h3-5H,1-2H3,(H,16,17).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid has a molecular weight of 294.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 115542662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).