5-benzyl-1-pyrrolidin-3-yltriazole

C13H16N4 — CID 115036795

IUPAC5-benzyl-1-pyrrolidin-3-yltriazole
SMILESc1ccc(Cc2cnnn2C2CCNC2)cc1
InChIInChI=1S/C13H16N4/c1-2-4-11(5-3-1)8-13-10-15-16-17(13)12-6-7-14-9-12/h1-5,10,12,14H,6-9H2
InChIKeySJDSUXMFYAWPJN-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.40
Rot. Bonds3

About 5-benzyl-1-pyrrolidin-3-yltriazole

5-benzyl-1-pyrrolidin-3-yltriazole (PubChem CID 115036795) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-benzyl-1-pyrrolidin-3-yltriazole.

Molecular Properties

Compound Name5-benzyl-1-pyrrolidin-3-yltriazole
PubChem CID115036795
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name5-benzyl-1-pyrrolidin-3-yltriazole
SMILESc1ccc(Cc2cnnn2C2CCNC2)cc1
InChIInChI=1S/C13H16N4/c1-2-4-11(5-3-1)8-13-10-15-16-17(13)12-6-7-14-9-12/h1-5,10,12,14H,6-9H2
InChIKeySJDSUXMFYAWPJN-UHFFFAOYSA-N
XLogP1.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-benzyltriazol-1-yl)piperidine
CID 115044797
(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole
CID 115036803
3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid
CID 165488240
1-[(3R)-pyrrolidin-3-yl]indazole
CID 94401525
5-bromo-4-phenoxy-1-pyrrolidin-3-ylpyrazole
CID 117231772
2-pyrrolidin-3-ylphthalazin-1-one
CID 82105279
2-benzyl-5-piperidin-4-yl-1,3-thiazole
CID 18187536
4-benzyl-5-pyrrolidin-3-yl-1,2-oxazole
CID 115036740
5-phenyl-1-(pyrrolidin-3-ylmethyl)triazole
CID 115036794
4-benzyl-2-pyrrolidin-3-yl-1,3-oxazole
CID 115036792

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-pyrrolidin-3-yltriazole?
The IUPAC name of 5-benzyl-1-pyrrolidin-3-yltriazole (CID 115036795) is 5-benzyl-1-pyrrolidin-3-yltriazole.
What is the SMILES notation for 5-benzyl-1-pyrrolidin-3-yltriazole?
The canonical SMILES for 5-benzyl-1-pyrrolidin-3-yltriazole is c1ccc(Cc2cnnn2C2CCNC2)cc1.
What is the InChIKey of 5-benzyl-1-pyrrolidin-3-yltriazole?
The InChIKey is SJDSUXMFYAWPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-4-11(5-3-1)8-13-10-15-16-17(13)12-6-7-14-9-12/h1-5,10,12,14H,6-9H2.
What are the key properties of 5-benzyl-1-pyrrolidin-3-yltriazole?
5-benzyl-1-pyrrolidin-3-yltriazole has a molecular weight of 228.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-pyrrolidin-3-yltriazole is sourced from PubChem (CID 115036795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).