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

C9H6F3N5O2S — CID 3806117

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C9H6F3N5O2S/c10-9(11,12)4-1-2-6(5(3-4)17(18)19)20-8-14-7(13)15-16-8/h1-3H,(H3,13,14,15,16)
InChIKeyMWGDRMANQAPVLT-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.47
Rot. Bonds3

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

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 3806117) has the molecular formula C9H6F3N5O2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID3806117
Molecular FormulaC9H6F3N5O2S
Molecular Weight305.24 g/mol
Exact Mass305.02
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C9H6F3N5O2S/c10-9(11,12)4-1-2-6(5(3-4)17(18)19)20-8-14-7(13)15-16-8/h1-3H,(H3,13,14,15,16)
InChIKeyMWGDRMANQAPVLT-UHFFFAOYSA-N
XLogP2.47
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
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'}

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

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
5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 5102388
5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 732054
4-Methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2458027
N,N-dimethyl-N'-(5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1H-1,2,4-triazol-3-yl)iminoformamide
CID 9583194
4-Tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 2805154
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
1-methyl-5-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-1H-tetrazole
CID 1942171
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole
CID 2743201

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine (CID 3806117) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine is Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is MWGDRMANQAPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O2S/c10-9(11,12)4-1-2-6(5(3-4)17(18)19)20-8-14-7(13)15-16-8/h1-3H,(H3,13,14,15,16).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine?
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 305.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 3806117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).