4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole

C16H22N4 — CID 90404358

IUPAC4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole
SMILESCCCn1cc(C[C@@H]2CNC[C@H]2c2ccccc2)nn1
InChIInChI=1S/C16H22N4/c1-2-8-20-12-15(18-19-20)9-14-10-17-11-16(14)13-6-4-3-5-7-13/h3-7,12,14,16-17H,2,8-11H2,1H3/t14-,16+/m1/s1
InChIKeyAVNJFTBELRHSBA-ZBFHGGJFSA-N
MW270.38 g/mol
LogP2.23
Rot. Bonds5

About 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole

4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole (PubChem CID 90404358) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole.

Molecular Properties

Compound Name4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole
PubChem CID90404358
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole
SMILESCCCn1cc(C[C@@H]2CNC[C@H]2c2ccccc2)nn1
InChIInChI=1S/C16H22N4/c1-2-8-20-12-15(18-19-20)9-14-10-17-11-16(14)13-6-4-3-5-7-13/h3-7,12,14,16-17H,2,8-11H2,1H3/t14-,16+/m1/s1
InChIKeyAVNJFTBELRHSBA-ZBFHGGJFSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole?
The IUPAC name of 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole (CID 90404358) is 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole.
What is the SMILES notation for 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole?
The canonical SMILES for 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole is CCCn1cc(C[C@@H]2CNC[C@H]2c2ccccc2)nn1.
What is the InChIKey of 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole?
The InChIKey is AVNJFTBELRHSBA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N4/c1-2-8-20-12-15(18-19-20)9-14-10-17-11-16(14)13-6-4-3-5-7-13/h3-7,12,14,16-17H,2,8-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole?
4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole has a molecular weight of 270.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-phenylpyrrolidin-3-yl]methyl]-1-propyltriazole is sourced from PubChem (CID 90404358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).