4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C12H8F3N7O3S — CID 6211335

IUPAC4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cnn(Cc2ccc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)o2)c1
InChIInChI=1S/C12H8F3N7O3S/c13-12(14,15)10-18-19-11(26)21(10)17-4-8-1-2-9(25-8)6-20-5-7(3-16-20)22(23)24/h1-5H,6H2,(H,19,26)/b17-4-
InChIKeyUFODHQCGUKZNLE-INGKJJEOSA-N
MW387.30 g/mol
LogP2.59
Rot. Bonds5

About 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6211335) has the molecular formula C12H8F3N7O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6211335
Molecular FormulaC12H8F3N7O3S
Molecular Weight387.30 g/mol
Exact Mass387.04
IUPAC Name4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cnn(Cc2ccc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)o2)c1
InChIInChI=1S/C12H8F3N7O3S/c13-12(14,15)10-18-19-11(26)21(10)17-4-8-1-2-9(25-8)6-20-5-7(3-16-20)22(23)24/h1-5H,6H2,(H,19,26)/b17-4-
InChIKeyUFODHQCGUKZNLE-INGKJJEOSA-N
XLogP2.59
TPSA120.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581073
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460970
(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547779
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)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576037
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
(E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19557100
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 6211335) is 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cnn(Cc2ccc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)o2)c1.
What is the InChIKey of 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UFODHQCGUKZNLE-INGKJJEOSA-N. The full InChI is InChI=1S/C12H8F3N7O3S/c13-12(14,15)10-18-19-11(26)21(10)17-4-8-1-2-9(25-8)6-20-5-7(3-16-20)22(23)24/h1-5H,6H2,(H,19,26)/b17-4-.
What are the key properties of 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 387.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6211335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).