5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C10H8F3N5O2S — CID 10381252

IUPAC5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCSc1nc(N)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3N5O2S/c1-21-9-15-8(14)16-17(9)6-3-2-5(10(11,12)13)4-7(6)18(19)20/h2-4H,1H3,(H2,14,16)
InChIKeyLIAMNALAYYTSFP-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.50
Rot. Bonds3

About 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 10381252) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID10381252
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCSc1nc(N)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3N5O2S/c1-21-9-15-8(14)16-17(9)6-3-2-5(10(11,12)13)4-7(6)18(19)20/h2-4H,1H3,(H2,14,16)
InChIKeyLIAMNALAYYTSFP-UHFFFAOYSA-N
XLogP2.50
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.50
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'}

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Related Compounds

4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
CID 134106307
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
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 90031069
4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
CID 134123947
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one
CID 14324454
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 10381252) is 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is CSc1nc(N)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is LIAMNALAYYTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c1-21-9-15-8(14)16-17(9)6-3-2-5(10(11,12)13)4-7(6)18(19)20/h2-4H,1H3,(H2,14,16).
What are the key properties of 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 319.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 10381252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).