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

C10H12N6O4S — CID 64531775

IUPAC4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O4S/c11-8-2-1-7(5-9(8)16(17)18)21(19,20)14-4-3-10-12-6-13-15-10/h1-2,5-6,14H,3-4,11H2,(H,12,13,15)
InChIKeyCMGBNEFFWPEPJG-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.18
Rot. Bonds6

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

4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 64531775) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID64531775
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O4S/c11-8-2-1-7(5-9(8)16(17)18)21(19,20)14-4-3-10-12-6-13-15-10/h1-2,5-6,14H,3-4,11H2,(H,12,13,15)
InChIKeyCMGBNEFFWPEPJG-UHFFFAOYSA-N
XLogP-0.18
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.18
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

2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80746615
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531114
4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529312
5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80727588
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
6-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64523185
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 64531595

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 64531775) is 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is CMGBNEFFWPEPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c11-8-2-1-7(5-9(8)16(17)18)21(19,20)14-4-3-10-12-6-13-15-10/h1-2,5-6,14H,3-4,11H2,(H,12,13,15).
What are the key properties of 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 64531775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).