1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile

C16H14N6 — CID 82199669

IUPAC1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile
SMILESCN(C)c1ccc(-n2nnc(C#N)c2-c2cccnc2)cc1
InChIInChI=1S/C16H14N6/c1-21(2)13-5-7-14(8-6-13)22-16(15(10-17)19-20-22)12-4-3-9-18-11-12/h3-9,11H,1-2H3
InChIKeyOTEIRSQAQBOLPB-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.27
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile

1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile (PubChem CID 82199669) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile
PubChem CID82199669
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile
SMILESCN(C)c1ccc(-n2nnc(C#N)c2-c2cccnc2)cc1
InChIInChI=1S/C16H14N6/c1-21(2)13-5-7-14(8-6-13)22-16(15(10-17)19-20-22)12-4-3-9-18-11-12/h3-9,11H,1-2H3
InChIKeyOTEIRSQAQBOLPB-UHFFFAOYSA-N
XLogP2.27
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199168
1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82198431
1-(2-methoxyphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199035
N-[3-(4-cyano-5-pyridin-3-yltriazol-1-yl)phenyl]acetamide
CID 82199346
N,N-dimethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline
CID 865622
1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82198728
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82199653
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545
[1-(4-ethylphenyl)-5-pyridin-3-yltriazol-4-yl]methanamine
CID 82198469
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
CID 94940131

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile (CID 82199669) is 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile is CN(C)c1ccc(-n2nnc(C#N)c2-c2cccnc2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile?
The InChIKey is OTEIRSQAQBOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c1-21(2)13-5-7-14(8-6-13)22-16(15(10-17)19-20-22)12-4-3-9-18-11-12/h3-9,11H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile?
1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile is sourced from PubChem (CID 82199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).