5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide

C9H10N6O4S2 — CID 114389272

IUPAC5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESCc1nnc(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)nc1C
InChIInChI=1S/C9H10N6O4S2/c1-4-5(2)12-13-9(11-4)14-21(18,19)7-3-6(15(16)17)8(10)20-7/h3H,10H2,1-2H3,(H,11,13,14)
InChIKeyGNVGGPXGGYYUJF-UHFFFAOYSA-N
MW330.35 g/mol
LogP0.84
Rot. Bonds4

About 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 114389272) has the molecular formula C9H10N6O4S2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID114389272
Molecular FormulaC9H10N6O4S2
Molecular Weight330.35 g/mol
Exact Mass330.02
IUPAC Name5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESCc1nnc(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)nc1C
InChIInChI=1S/C9H10N6O4S2/c1-4-5(2)12-13-9(11-4)14-21(18,19)7-3-6(15(16)17)8(10)20-7/h3H,10H2,1-2H3,(H,11,13,14)
InChIKeyGNVGGPXGGYYUJF-UHFFFAOYSA-N
XLogP0.84
TPSA154.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80746501
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425
5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80727272
5-amino-N-(3,5-difluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744953
5-amino-N-(4-fluoro-2-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80744952
5-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106049683
5-amino-4-nitro-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 80746819
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730863
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
5-amino-4-nitro-N-thiophen-3-ylthiophene-2-sulfonamide
CID 80746827
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide (CID 114389272) is 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide is Cc1nnc(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)nc1C.
What is the InChIKey of 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is GNVGGPXGGYYUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O4S2/c1-4-5(2)12-13-9(11-4)14-21(18,19)7-3-6(15(16)17)8(10)20-7/h3H,10H2,1-2H3,(H,11,13,14).
What are the key properties of 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 330.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 114389272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).