4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole

C15H20N4 — CID 172908827

IUPAC4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole
SMILESc1ccc(Cn2cnnc2CCC2CCCN2)cc1
InChIInChI=1S/C15H20N4/c1-2-5-13(6-3-1)11-19-12-17-18-15(19)9-8-14-7-4-10-16-14/h1-3,5-6,12,14,16H,4,7-11H2
InChIKeyVYMMEGATCNEMSR-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.01
Rot. Bonds5

About 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole

4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole (PubChem CID 172908827) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole
PubChem CID172908827
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole
SMILESc1ccc(Cn2cnnc2CCC2CCCN2)cc1
InChIInChI=1S/C15H20N4/c1-2-5-13(6-3-1)11-19-12-17-18-15(19)9-8-14-7-4-10-16-14/h1-3,5-6,12,14,16H,4,7-11H2
InChIKeyVYMMEGATCNEMSR-UHFFFAOYSA-N
XLogP2.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-(2-phenylethyl)-1,2,4-triazole
CID 141167274
2-[2-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 55107637
1-benzyl-4-(2-pyrrolidin-2-ylethyl)piperidine
CID 82667436
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 155881584
4-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
CID 62694265
1-benzyl-4-(pyrrolidin-2-ylmethyl)piperidine
CID 82665559
2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914
4-(2-methoxyethyl)-3-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
CID 62711244
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 155881579
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
4-benzyl-3-chloro-1,2,4-triazole
CID 63384679

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole (CID 172908827) is 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole is c1ccc(Cn2cnnc2CCC2CCCN2)cc1.
What is the InChIKey of 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole?
The InChIKey is VYMMEGATCNEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-2-5-13(6-3-1)11-19-12-17-18-15(19)9-8-14-7-4-10-16-14/h1-3,5-6,12,14,16H,4,7-11H2.
What are the key properties of 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole?
4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole has a molecular weight of 256.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-pyrrolidin-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 172908827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).