3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C10H12N6O4S — CID 106283475

IUPAC3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1)c1ncn[nH]1
InChIInChI=1S/C10H12N6O4S/c1-6(10-12-5-13-14-10)15-21(19,20)7-2-3-9(16(17)18)8(11)4-7/h2-6,15H,11H2,1H3,(H,12,13,14)
InChIKeyCKUGXVBWEDQCTA-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.33
Rot. Bonds5

About 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106283475) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106283475
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1)c1ncn[nH]1
InChIInChI=1S/C10H12N6O4S/c1-6(10-12-5-13-14-10)15-21(19,20)7-2-3-9(16(17)18)8(11)4-7/h2-6,15H,11H2,1H3,(H,12,13,14)
InChIKeyCKUGXVBWEDQCTA-UHFFFAOYSA-N
XLogP0.33
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
6-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106282276
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902
4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 114168203
2-hydroxy-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281481
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283858
4-(ethylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283457

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106283475) is 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1)c1ncn[nH]1.
What is the InChIKey of 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is CKUGXVBWEDQCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c1-6(10-12-5-13-14-10)15-21(19,20)7-2-3-9(16(17)18)8(11)4-7/h2-6,15H,11H2,1H3,(H,12,13,14).
What are the key properties of 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106283475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).