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

C9H12N6O4S2 — CID 80727588

IUPAC5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N6O4S2/c1-10-9-6(15(16)17)4-8(20-9)21(18,19)13-3-2-7-11-5-12-14-7/h4-5,10,13H,2-3H2,1H3,(H,11,12,14)
InChIKeyAYZXIGXMQFTORE-UHFFFAOYSA-N
MW332.37 g/mol
LogP0.34
Rot. Bonds7

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

5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 80727588) has the molecular formula C9H12N6O4S2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
PubChem CID80727588
Molecular FormulaC9H12N6O4S2
Molecular Weight332.37 g/mol
Exact Mass332.04
IUPAC Name5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
SMILESCNc1sc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N6O4S2/c1-10-9-6(15(16)17)4-8(20-9)21(18,19)13-3-2-7-11-5-12-14-7/h4-5,10,13H,2-3H2,1H3,(H,11,12,14)
InChIKeyAYZXIGXMQFTORE-UHFFFAOYSA-N
XLogP0.34
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.34
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-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80746615
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
N-[2-(furan-2-yl)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731327
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
5-[2-(methylamino)ethyl]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106068090
4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 106068124
2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
2-methyl-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106067958
6-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64523185
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 64518781
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide (CID 80727588) is 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide is CNc1sc(S(=O)(=O)NCCc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is AYZXIGXMQFTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O4S2/c1-10-9-6(15(16)17)4-8(20-9)21(18,19)13-3-2-7-11-5-12-14-7/h4-5,10,13H,2-3H2,1H3,(H,11,12,14).
What are the key properties of 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide?
5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 332.37 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 80727588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).