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

C10H8F3N5O2S — CID 134106307

IUPAC4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=S)n1N
InChIInChI=1S/C10H8F3N5O2S/c1-5-15-17(9(21)16(5)14)7-3-2-6(10(11,12)13)4-8(7)18(19)20/h2-4H,14H2,1H3
InChIKeyHIIQDGICJKYQNG-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.35
Rot. Bonds2

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

4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione (PubChem CID 134106307) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
PubChem CID134106307
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=S)n1N
InChIInChI=1S/C10H8F3N5O2S/c1-5-15-17(9(21)16(5)14)7-3-2-6(10(11,12)13)4-8(7)18(19)20/h2-4H,14H2,1H3
InChIKeyHIIQDGICJKYQNG-UHFFFAOYSA-N
XLogP2.35
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.35
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
CID 134123947
5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 10381252
5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one
CID 14324454
1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
CID 125420689
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione (CID 134106307) is 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione is Cc1nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(=S)n1N.
What is the InChIKey of 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
The InChIKey is HIIQDGICJKYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c1-5-15-17(9(21)16(5)14)7-3-2-6(10(11,12)13)4-8(7)18(19)20/h2-4H,14H2,1H3.
What are the key properties of 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione has a molecular weight of 319.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 134106307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).