4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

C10H7F3N4O2S — CID 2458027

IUPAC4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F3N4O2S/c1-16-5-14-15-9(16)20-8-3-2-6(10(11,12)13)4-7(8)17(18)19/h2-5H,1H3
InChIKeyLWWOMGMMAPQDKO-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.89
Rot. Bonds3

About 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (PubChem CID 2458027) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
PubChem CID2458027
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F3N4O2S/c1-16-5-14-15-9(16)20-8-3-2-6(10(11,12)13)4-7(8)17(18)19/h2-5H,1H3
InChIKeyLWWOMGMMAPQDKO-UHFFFAOYSA-N
XLogP2.89
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (CID 2458027) is 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is Cn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The InChIKey is LWWOMGMMAPQDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c1-16-5-14-15-9(16)20-8-3-2-6(10(11,12)13)4-7(8)17(18)19/h2-5H,1H3.
What are the key properties of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole has a molecular weight of 304.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 2458027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).