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

C15H9ClF3N5O2S — CID 134123947

IUPAC4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
SMILESNn1c(-c2ccccc2Cl)nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1=S
InChIInChI=1S/C15H9ClF3N5O2S/c16-10-4-2-1-3-9(10)13-21-23(14(27)22(13)20)11-6-5-8(15(17,18)19)7-12(11)24(25)26/h1-7H,20H2
InChIKeyUGWVPDWUIVVZNJ-UHFFFAOYSA-N
MW415.78 g/mol
LogP4.36
Rot. Bonds3

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

4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione (PubChem CID 134123947) has the molecular formula C15H9ClF3N5O2S and a molecular weight of 415.78 g/mol. Its IUPAC name is 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
PubChem CID134123947
Molecular FormulaC15H9ClF3N5O2S
Molecular Weight415.78 g/mol
Exact Mass415.01
IUPAC Name4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
SMILESNn1c(-c2ccccc2Cl)nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1=S
InChIInChI=1S/C15H9ClF3N5O2S/c16-10-4-2-1-3-9(10)13-21-23(14(27)22(13)20)11-6-5-8(15(17,18)19)7-12(11)24(25)26/h1-7H,20H2
InChIKeyUGWVPDWUIVVZNJ-UHFFFAOYSA-N
XLogP4.36
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.78
LogP ≤ 54.36
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-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
CID 134106307
5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 10381252
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
CID 125420689
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione (CID 134123947) is 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione is Nn1c(-c2ccccc2Cl)nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1=S.
What is the InChIKey of 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
The InChIKey is UGWVPDWUIVVZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N5O2S/c16-10-4-2-1-3-9(10)13-21-23(14(27)22(13)20)11-6-5-8(15(17,18)19)7-12(11)24(25)26/h1-7H,20H2.
What are the key properties of 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione?
4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione has a molecular weight of 415.78 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chlorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 134123947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).