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

C8H10N6O4S2 — CID 80746615

IUPAC5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N6O4S2/c9-8-5(14(15)16)3-7(19-8)20(17,18)12-2-1-6-10-4-11-13-6/h3-4,12H,1-2,9H2,(H,10,11,13)
InChIKeyIADQGRGKMNMKKD-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.12
Rot. Bonds6

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

5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 80746615) has the molecular formula C8H10N6O4S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
PubChem CID80746615
Molecular FormulaC8H10N6O4S2
Molecular Weight318.34 g/mol
Exact Mass318.02
IUPAC Name5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N6O4S2/c9-8-5(14(15)16)3-7(19-8)20(17,18)12-2-1-6-10-4-11-13-6/h3-4,12H,1-2,9H2,(H,10,11,13)
InChIKeyIADQGRGKMNMKKD-UHFFFAOYSA-N
XLogP-0.12
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80727588
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
5-amino-4-nitro-N-(2-pyridin-4-ylethyl)thiophene-2-sulfonamide
CID 80730553
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]thiophene-2-sulfonamide
CID 64518781
5-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106049683
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263
5-(aminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 64531590
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide (CID 80746615) is 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is IADQGRGKMNMKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O4S2/c9-8-5(14(15)16)3-7(19-8)20(17,18)12-2-1-6-10-4-11-13-6/h3-4,12H,1-2,9H2,(H,10,11,13).
What are the key properties of 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 318.34 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 80746615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).