3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole

C16H12F2N4O3S — CID 133426943

IUPAC3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)nnc1-c1ccccc1
InChIInChI=1S/C16H12F2N4O3S/c1-21-14(10-5-3-2-4-6-10)19-20-16(21)26-11-7-8-12(22(23)24)13(9-11)25-15(17)18/h2-9,15H,1H3
InChIKeyFQIJMFRFIUWSTE-UHFFFAOYSA-N
MW378.36 g/mol
LogP4.14
Rot. Bonds6

About 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole

3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 133426943) has the molecular formula C16H12F2N4O3S and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID133426943
Molecular FormulaC16H12F2N4O3S
Molecular Weight378.36 g/mol
Exact Mass378.06
IUPAC Name3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)nnc1-c1ccccc1
InChIInChI=1S/C16H12F2N4O3S/c1-21-14(10-5-3-2-4-6-10)19-20-16(21)26-11-7-8-12(22(23)24)13(9-11)25-15(17)18/h2-9,15H,1H3
InChIKeyFQIJMFRFIUWSTE-UHFFFAOYSA-N
XLogP4.14
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
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 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-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

3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
CID 133427061
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 133425485
3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 78863491
2-(2-chlorophenyl)-5-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-1,3,4-oxadiazole
CID 133426033
N-[2-(difluoromethoxy)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2478888
2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 44529027
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine
CID 133408311
3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
CID 133413742
4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 18141802

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole (CID 133426943) is 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole is Cn1c(Sc2ccc([N+](=O)[O-])c(OC(F)F)c2)nnc1-c1ccccc1.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is FQIJMFRFIUWSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3S/c1-21-14(10-5-3-2-4-6-10)19-20-16(21)26-11-7-8-12(22(23)24)13(9-11)25-15(17)18/h2-9,15H,1H3.
What are the key properties of 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole?
3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 378.36 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 133426943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).