5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C21H15F3N6 — CID 23521852

IUPAC5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCN(C)c1ccc(/N=C2/C(C(F)(F)F)=C(C#N)c3nc(-c4ccccc4)nn32)cc1
InChIInChI=1S/C21H15F3N6/c1-29(2)15-10-8-14(9-11-15)26-20-17(21(22,23)24)16(12-25)19-27-18(28-30(19)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b26-20-
InChIKeySELIRRZMDWCOMR-QOMWVZHYSA-N
MW408.39 g/mol
LogP4.44
Rot. Bonds3

About 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 23521852) has the molecular formula C21H15F3N6 and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID23521852
Molecular FormulaC21H15F3N6
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCN(C)c1ccc(/N=C2/C(C(F)(F)F)=C(C#N)c3nc(-c4ccccc4)nn32)cc1
InChIInChI=1S/C21H15F3N6/c1-29(2)15-10-8-14(9-11-15)26-20-17(21(22,23)24)16(12-25)19-27-18(28-30(19)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b26-20-
InChIKeySELIRRZMDWCOMR-QOMWVZHYSA-N
XLogP4.44
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 23521852) is 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is CN(C)c1ccc(/N=C2/C(C(F)(F)F)=C(C#N)c3nc(-c4ccccc4)nn32)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is SELIRRZMDWCOMR-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H15F3N6/c1-29(2)15-10-8-14(9-11-15)26-20-17(21(22,23)24)16(12-25)19-27-18(28-30(19)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b26-20-.
What are the key properties of 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 408.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 23521852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).