4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole

C16H11F3N4O2S — CID 1328875

IUPAC4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIInChI=1S/C16H11F3N4O2S/c1-22-14(10-5-3-2-4-6-10)20-21-15(22)26-13-8-7-11(16(17,18)19)9-12(13)23(24)25/h2-9H,1H3
InChIKeyQJURVYOVKCWDFF-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.56
Rot. Bonds4

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

4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole (PubChem CID 1328875) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
PubChem CID1328875
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIInChI=1S/C16H11F3N4O2S/c1-22-14(10-5-3-2-4-6-10)20-21-15(22)26-13-8-7-11(16(17,18)19)9-12(13)23(24)25/h2-9H,1H3
InChIKeyQJURVYOVKCWDFF-UHFFFAOYSA-N
XLogP4.56
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.56
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'}

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Related Compounds

3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
3-(2-Chlorophenyl)-4-(3-methylbutyl)-5-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 44528890
2-Nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 44529027
4-[(4-Hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
CID 44529028
4-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
CID 44529029
4-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099
4-Benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole
CID 155524124
4-Benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
CID 155525706
4-Benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole
CID 155525713
4-Benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 155539364

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole (CID 1328875) is 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole is Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1.
What is the InChIKey of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
The InChIKey is QJURVYOVKCWDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c1-22-14(10-5-3-2-4-6-10)20-21-15(22)26-13-8-7-11(16(17,18)19)9-12(13)23(24)25/h2-9H,1H3.
What are the key properties of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole?
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole has a molecular weight of 380.35 g/mol, XLogP of 4.56, 4 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-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 1328875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).