3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine

C9H5F3N6O4S — CID 5102388

IUPAC3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C9H5F3N6O4S/c10-9(11,12)3-1-4(17(19)20)6(5(2-3)18(21)22)23-8-14-7(13)15-16-8/h1-2H,(H3,13,14,15,16)
InChIKeyJFLOLSPEDIXOBO-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.37
Rot. Bonds4

About 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine

3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 5102388) has the molecular formula C9H5F3N6O4S and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID5102388
Molecular FormulaC9H5F3N6O4S
Molecular Weight350.24 g/mol
Exact Mass350.00
IUPAC Name3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C9H5F3N6O4S/c10-9(11,12)3-1-4(17(19)20)6(5(2-3)18(21)22)23-8-14-7(13)15-16-8/h1-2H,(H3,13,14,15,16)
InChIKeyJFLOLSPEDIXOBO-UHFFFAOYSA-N
XLogP2.37
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]thio}-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2798515
3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1954860
3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine
CID 3533059
5-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-1H-1,2,4-triazol-3-amine
CID 3806117
N,N-dimethyl-N'-(5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1H-1,2,4-triazol-3-yl)iminoformamide
CID 9583194
5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 2805154
5-[2,6-Dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1-methyltetrazole
CID 1811310
5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 2743229
N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide
CID 2800651
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 2798514
2-(4-Methyl(1,2,4-triazol-3-ylthio))-1,3-dinitro-5-(trifluoromethyl)benzene
CID 3403145
dimethyl-[[[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]amino]methylidene]azanium
CID 6852781

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine (CID 5102388) is 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine is Nc1nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is JFLOLSPEDIXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N6O4S/c10-9(11,12)3-1-4(17(19)20)6(5(2-3)18(21)22)23-8-14-7(13)15-16-8/h1-2H,(H3,13,14,15,16).
What are the key properties of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 350.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 5102388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).