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

C11H10N4O5S — CID 115932599

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
SMILESCCn1c(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C11H10N4O5S/c1-2-14-10(18)12-13-11(14)21-8-6(9(16)17)4-3-5-7(8)15(19)20/h3-5H,2H2,1H3,(H,12,18)(H,16,17)
InChIKeyNAJJBUKTQIVXMP-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.35
Rot. Bonds5

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

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid (PubChem CID 115932599) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
PubChem CID115932599
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
SMILESCCn1c(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C11H10N4O5S/c1-2-14-10(18)12-13-11(14)21-8-6(9(16)17)4-3-5-7(8)15(19)20/h3-5H,2H2,1H3,(H,12,18)(H,16,17)
InChIKeyNAJJBUKTQIVXMP-UHFFFAOYSA-N
XLogP1.35
TPSA131.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.35
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

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883600
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 114055722
4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 103942481
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
CID 115932586
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 55129290
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid (CID 115932599) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid is CCn1c(Sc2c(C(=O)O)cccc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid?
The InChIKey is NAJJBUKTQIVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c1-2-14-10(18)12-13-11(14)21-8-6(9(16)17)4-3-5-7(8)15(19)20/h3-5H,2H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid has a molecular weight of 310.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid is sourced from PubChem (CID 115932599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).