N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide

C19H23N5O5S2 — CID 24567116

IUPACN,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2nnc(-c3ccoc3C)n2CC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O5S2/c1-5-22(6-2)31(27,28)14-8-9-17(16(12-14)24(25)26)30-19-21-20-18(23(19)7-3)15-10-11-29-13(15)4/h8-12H,5-7H2,1-4H3
InChIKeyJDGCVURJKHVCQZ-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.96
Rot. Bonds9

About N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide (PubChem CID 24567116) has the molecular formula C19H23N5O5S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
PubChem CID24567116
Molecular FormulaC19H23N5O5S2
Molecular Weight465.56 g/mol
Exact Mass465.11
IUPAC NameN,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2nnc(-c3ccoc3C)n2CC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O5S2/c1-5-22(6-2)31(27,28)14-8-9-17(16(12-14)24(25)26)30-19-21-20-18(23(19)7-3)15-10-11-29-13(15)4/h8-12H,5-7H2,1-4H3
InChIKeyJDGCVURJKHVCQZ-UHFFFAOYSA-N
XLogP3.96
TPSA124.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
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'}

Analyze N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
CID 24631960
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
CID 133374468
N,N-diethyl-4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 1166675
3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133443770

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide (CID 24567116) is N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2nnc(-c3ccoc3C)n2CC)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
The InChIKey is JDGCVURJKHVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S2/c1-5-22(6-2)31(27,28)14-8-9-17(16(12-14)24(25)26)30-19-21-20-18(23(19)7-3)15-10-11-29-13(15)4/h8-12H,5-7H2,1-4H3.
What are the key properties of N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide has a molecular weight of 465.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24567116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).