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

C22H17F3N6 — CID 21303662

IUPAC5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCc1cc(N(C)C)ccc1/N=C1/C(C(F)(F)F)=C(C#N)c2nc(-c3ccccc3)nn21
InChIInChI=1S/C22H17F3N6/c1-13-11-15(30(2)3)9-10-17(13)27-21-18(22(23,24)25)16(12-26)20-28-19(29-31(20)21)14-7-5-4-6-8-14/h4-11H,1-3H3/b27-21-
InChIKeyOOEGHXUOGQMABX-MEFGMAGPSA-N
MW422.41 g/mol
LogP4.75
Rot. Bonds3

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

5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 21303662) has the molecular formula C22H17F3N6 and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID21303662
Molecular FormulaC22H17F3N6
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC Name5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCc1cc(N(C)C)ccc1/N=C1/C(C(F)(F)F)=C(C#N)c2nc(-c3ccccc3)nn21
InChIInChI=1S/C22H17F3N6/c1-13-11-15(30(2)3)9-10-17(13)27-21-18(22(23,24)25)16(12-26)20-28-19(29-31(20)21)14-7-5-4-6-8-14/h4-11H,1-3H3/b27-21-
InChIKeyOOEGHXUOGQMABX-MEFGMAGPSA-N
XLogP4.75
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.75
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)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 21303662) is 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is Cc1cc(N(C)C)ccc1/N=C1/C(C(F)(F)F)=C(C#N)c2nc(-c3ccccc3)nn21.
What is the InChIKey of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is OOEGHXUOGQMABX-MEFGMAGPSA-N. The full InChI is InChI=1S/C22H17F3N6/c1-13-11-15(30(2)3)9-10-17(13)27-21-18(22(23,24)25)16(12-26)20-28-19(29-31(20)21)14-7-5-4-6-8-14/h4-11H,1-3H3/b27-21-.
What are the key properties of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 422.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 21303662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).