5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole

C11H12N4O4S2 — CID 18208957

IUPAC5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESCCc1nc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H12N4O4S2/c1-3-10-12-11(14-13-10)20-9-5-4-7(21(2,18)19)6-8(9)15(16)17/h4-6H,3H2,1-2H3,(H,12,13,14)
InChIKeyGTEFAHCRMLKSRY-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.83
Rot. Bonds5

About 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole

5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 18208957) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
PubChem CID18208957
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESCCc1nc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H12N4O4S2/c1-3-10-12-11(14-13-10)20-9-5-4-7(21(2,18)19)6-8(9)15(16)17/h4-6H,3H2,1-2H3,(H,12,13,14)
InChIKeyGTEFAHCRMLKSRY-UHFFFAOYSA-N
XLogP1.83
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole 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

1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24607447
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 30295976
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole (CID 18208957) is 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole is CCc1nc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is GTEFAHCRMLKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-3-10-12-11(14-13-10)20-9-5-4-7(21(2,18)19)6-8(9)15(16)17/h4-6H,3H2,1-2H3,(H,12,13,14).
What are the key properties of 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole has a molecular weight of 328.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 18208957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).