4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C10H6F3N5O2S — CID 1274952

IUPAC4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1
InChIInChI=1S/C10H6F3N5O2S/c11-10(12,13)8-15-16-9(21)17(8)14-5-6-1-3-7(4-2-6)18(19)20/h1-5H,(H,16,21)
InChIKeyOPJYFYUOWDDIBD-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.75
Rot. Bonds3

About 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1274952) has the molecular formula C10H6F3N5O2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID1274952
Molecular FormulaC10H6F3N5O2S
Molecular Weight317.25 g/mol
Exact Mass317.02
IUPAC Name4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1
InChIInChI=1S/C10H6F3N5O2S/c11-10(12,13)8-15-16-9(21)17(8)14-5-6-1-3-7(4-2-6)18(19)20/h1-5H,(H,16,21)
InChIKeyOPJYFYUOWDDIBD-UHFFFAOYSA-N
XLogP2.75
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5436450
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211335
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576037
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 1274952) is 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OPJYFYUOWDDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O2S/c11-10(12,13)8-15-16-9(21)17(8)14-5-6-1-3-7(4-2-6)18(19)20/h1-5H,(H,16,21).
What are the key properties of 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 317.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1274952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).