N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine

C18H12F6N6 — CID 6323552

IUPACN-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1ccccc1/C=N\Nc1nncn1/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F6N6/c19-17(20,21)14-7-3-1-5-12(14)9-25-28-16-29-26-11-30(16)27-10-13-6-2-4-8-15(13)18(22,23)24/h1-11H,(H,28,29)/b25-9-,27-10+
InChIKeyROPPZJWHUVCTAO-VSYQLKRDSA-N
MW426.32 g/mol
LogP4.64
Rot. Bonds5

About N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine

N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine (PubChem CID 6323552) has the molecular formula C18H12F6N6 and a molecular weight of 426.32 g/mol. Its IUPAC name is N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine
PubChem CID6323552
Molecular FormulaC18H12F6N6
Molecular Weight426.32 g/mol
Exact Mass426.10
IUPAC NameN-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1ccccc1/C=N\Nc1nncn1/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F6N6/c19-17(20,21)14-7-3-1-5-12(14)9-25-28-16-29-26-11-30(16)27-10-13-6-2-4-8-15(13)18(22,23)24/h1-11H,(H,28,29)/b25-9-,27-10+
InChIKeyROPPZJWHUVCTAO-VSYQLKRDSA-N
XLogP4.64
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine?
The IUPAC name of N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine (CID 6323552) is N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine is FC(F)(F)c1ccccc1/C=N\Nc1nncn1/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine?
The InChIKey is ROPPZJWHUVCTAO-VSYQLKRDSA-N. The full InChI is InChI=1S/C18H12F6N6/c19-17(20,21)14-7-3-1-5-12(14)9-25-28-16-29-26-11-30(16)27-10-13-6-2-4-8-15(13)18(22,23)24/h1-11H,(H,28,29)/b25-9-,27-10+.
What are the key properties of N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine?
N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine has a molecular weight of 426.32 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-amine is sourced from PubChem (CID 6323552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).