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

C10H8N4O4S — CID 104602705

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCn1ncnc1Sc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S/c1-13-10(11-5-12-13)19-7-4-2-3-6(9(15)16)8(7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyDLXDKNPLYOXVOX-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.57
Rot. Bonds4

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

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid (PubChem CID 104602705) has the molecular formula C10H8N4O4S and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
PubChem CID104602705
Molecular FormulaC10H8N4O4S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCn1ncnc1Sc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S/c1-13-10(11-5-12-13)19-7-4-2-3-6(9(15)16)8(7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyDLXDKNPLYOXVOX-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

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
CID 104602672
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114888829
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 104604418
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 104604941
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid (CID 104602705) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid is Cn1ncnc1Sc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
The InChIKey is DLXDKNPLYOXVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-13-10(11-5-12-13)19-7-4-2-3-6(9(15)16)8(7)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-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 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 104602705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).