5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile

C17H19N5 — CID 82199601

IUPAC5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1C1CCC1
InChIInChI=1S/C17H19N5/c18-12-16-17(13-4-3-5-13)22(20-19-16)15-8-6-14(7-9-15)21-10-1-2-11-21/h6-9,13H,1-5,10-11H2
InChIKeyVVCRIONVOINIEG-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.01
Rot. Bonds3

About 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile

5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile (PubChem CID 82199601) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
PubChem CID82199601
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1C1CCC1
InChIInChI=1S/C17H19N5/c18-12-16-17(13-4-3-5-13)22(20-19-16)15-8-6-14(7-9-15)21-10-1-2-11-21/h6-9,13H,1-5,10-11H2
InChIKeyVVCRIONVOINIEG-UHFFFAOYSA-N
XLogP3.01
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.01
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-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
5-cyclobutyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195145
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313
5-cyclohexyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195083
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
5-cyclopropyl-1-naphthalen-1-yltriazole-4-carbonitrile
CID 82199741

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile (CID 82199601) is 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
The InChIKey is VVCRIONVOINIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c18-12-16-17(13-4-3-5-13)22(20-19-16)15-8-6-14(7-9-15)21-10-1-2-11-21/h6-9,13H,1-5,10-11H2.
What are the key properties of 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile?
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82199601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).