1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile

C12H10F3N5 — CID 82199678

IUPAC1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCN(C)c1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5/c1-19(2)8-3-5-9(6-4-8)20-11(12(13,14)15)10(7-16)17-18-20/h3-6H,1-2H3
InChIKeySDEAVHKRLNZHBX-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.22
Rot. Bonds2

About 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile

1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82199678) has the molecular formula C12H10F3N5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82199678
Molecular FormulaC12H10F3N5
Molecular Weight281.24 g/mol
Exact Mass281.09
IUPAC Name1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCN(C)c1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5/c1-19(2)8-3-5-9(6-4-8)20-11(12(13,14)15)10(7-16)17-18-20/h3-6H,1-2H3
InChIKeySDEAVHKRLNZHBX-UHFFFAOYSA-N
XLogP2.22
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94938700
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82198253
1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199669
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82199653
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
CID 94939957
5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 2726109
5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
CID 82196612

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82199678) is 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile is CN(C)c1ccc(-n2nnc(C#N)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is SDEAVHKRLNZHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5/c1-19(2)8-3-5-9(6-4-8)20-11(12(13,14)15)10(7-16)17-18-20/h3-6H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 281.24 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82199678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).