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

C20H19F3N6O2S — CID 60526504

IUPAC4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESO=[N+]([O-])c1ccccc1CN(Cn1nc(-c2cccnc2)n(C2CC2)c1=S)CC(F)(F)F
InChIInChI=1S/C20H19F3N6O2S/c21-20(22,23)12-26(11-15-4-1-2-6-17(15)29(30)31)13-27-19(32)28(16-7-8-16)18(25-27)14-5-3-9-24-10-14/h1-6,9-10,16H,7-8,11-13H2
InChIKeyUJFWRNBFZTYKCD-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.74
Rot. Bonds8

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

4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 60526504) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID60526504
Molecular FormulaC20H19F3N6O2S
Molecular Weight464.47 g/mol
Exact Mass464.12
IUPAC Name4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESO=[N+]([O-])c1ccccc1CN(Cn1nc(-c2cccnc2)n(C2CC2)c1=S)CC(F)(F)F
InChIInChI=1S/C20H19F3N6O2S/c21-20(22,23)12-26(11-15-4-1-2-6-17(15)29(30)31)13-27-19(32)28(16-7-8-16)18(25-27)14-5-3-9-24-10-14/h1-6,9-10,16H,7-8,11-13H2
InChIKeyUJFWRNBFZTYKCD-UHFFFAOYSA-N
XLogP4.74
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.74
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 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 60526504) is 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is O=[N+]([O-])c1ccccc1CN(Cn1nc(-c2cccnc2)n(C2CC2)c1=S)CC(F)(F)F.
What is the InChIKey of 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is UJFWRNBFZTYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c21-20(22,23)12-26(11-15-4-1-2-6-17(15)29(30)31)13-27-19(32)28(16-7-8-16)18(25-27)14-5-3-9-24-10-14/h1-6,9-10,16H,7-8,11-13H2.
What are the key properties of 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 464.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 60526504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).