2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile

C13H6F3N7 — CID 54270376

IUPAC2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1cnn(-c2c(F)cc(F)cc2F)n1
InChIInChI=1S/C13H6F3N7/c14-7-1-9(15)13(10(16)2-7)23-21-6-8(22-23)5-20-12(4-18)11(19)3-17/h1-2,5-6H,19H2/b12-11?,20-5+
InChIKeyRJRPSZRKGSGIQH-UFYPKXKQSA-N
MW317.23 g/mol
LogP1.32
Rot. Bonds3

About 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile

2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile (PubChem CID 54270376) has the molecular formula C13H6F3N7 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile
PubChem CID54270376
Molecular FormulaC13H6F3N7
Molecular Weight317.23 g/mol
Exact Mass317.06
IUPAC Name2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1cnn(-c2c(F)cc(F)cc2F)n1
InChIInChI=1S/C13H6F3N7/c14-7-1-9(15)13(10(16)2-7)23-21-6-8(22-23)5-20-12(4-18)11(19)3-17/h1-2,5-6H,19H2/b12-11?,20-5+
InChIKeyRJRPSZRKGSGIQH-UFYPKXKQSA-N
XLogP1.32
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile (CID 54270376) is 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile is N#CC(N)=C(C#N)/N=C/c1cnn(-c2c(F)cc(F)cc2F)n1.
What is the InChIKey of 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile?
The InChIKey is RJRPSZRKGSGIQH-UFYPKXKQSA-N. The full InChI is InChI=1S/C13H6F3N7/c14-7-1-9(15)13(10(16)2-7)23-21-6-8(22-23)5-20-12(4-18)11(19)3-17/h1-2,5-6H,19H2/b12-11?,20-5+.
What are the key properties of 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile?
2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile has a molecular weight of 317.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(2,4,6-trifluorophenyl)triazol-4-yl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 54270376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).