5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile

C16H19N5 — CID 82199585

IUPAC5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1c(C#N)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H19N5/c1-12(2)16-15(11-17)18-19-21(16)14-7-5-13(6-8-14)20-9-3-4-10-20/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyANIKKEJHVNIMFJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.86
Rot. Bonds3

About 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile

5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile (PubChem CID 82199585) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
PubChem CID82199585
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1c(C#N)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H19N5/c1-12(2)16-15(11-17)18-19-21(16)14-7-5-13(6-8-14)20-9-3-4-10-20/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyANIKKEJHVNIMFJ-UHFFFAOYSA-N
XLogP2.86
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.86
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

5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
CID 82199961
1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82196296
5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
CID 82200130
2-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 117047484
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82200655
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
CID 94940297

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile (CID 82199585) is 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile is CC(C)c1c(C#N)nnn1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
The InChIKey is ANIKKEJHVNIMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-12(2)16-15(11-17)18-19-21(16)14-7-5-13(6-8-14)20-9-3-4-10-20/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82199585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).