5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione

C17H16F3N5O3S — CID 55861723

IUPAC5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=S
InChIInChI=1S/C17H16F3N5O3S/c1-22-15(14-7-4-8-28-14)21-24(16(22)29)11-23(10-17(18,19)20)9-12-5-2-3-6-13(12)25(26)27/h2-8H,9-11H2,1H3
InChIKeyDLLYBYXZCCZPNH-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.14
Rot. Bonds7

About 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione

5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 55861723) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID55861723
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=S
InChIInChI=1S/C17H16F3N5O3S/c1-22-15(14-7-4-8-28-14)21-24(16(22)29)11-23(10-17(18,19)20)9-12-5-2-3-6-13(12)25(26)27/h2-8H,9-11H2,1H3
InChIKeyDLLYBYXZCCZPNH-UHFFFAOYSA-N
XLogP4.14
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione (CID 55861723) is 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccco2)nn(CN(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=S.
What is the InChIKey of 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is DLLYBYXZCCZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c1-22-15(14-7-4-8-28-14)21-24(16(22)29)11-23(10-17(18,19)20)9-12-5-2-3-6-13(12)25(26)27/h2-8H,9-11H2,1H3.
What are the key properties of 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione?
5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 427.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55861723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).