4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole

C16H22N4 — CID 90406891

IUPAC4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole
SMILESCCCCc1cn([C@@H]2CNC[C@H]2c2ccccc2)nn1
InChIInChI=1S/C16H22N4/c1-2-3-9-14-12-20(19-18-14)16-11-17-10-15(16)13-7-5-4-6-8-13/h4-8,12,15-17H,2-3,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyOYKSGEVDMJNVHR-JKSUJKDBSA-N
MW270.38 g/mol
LogP2.55
Rot. Bonds5

About 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole

4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole (PubChem CID 90406891) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole
PubChem CID90406891
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole
SMILESCCCCc1cn([C@@H]2CNC[C@H]2c2ccccc2)nn1
InChIInChI=1S/C16H22N4/c1-2-3-9-14-12-20(19-18-14)16-11-17-10-15(16)13-7-5-4-6-8-13/h4-8,12,15-17H,2-3,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyOYKSGEVDMJNVHR-JKSUJKDBSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole?
The IUPAC name of 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole (CID 90406891) is 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole?
The canonical SMILES for 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole is CCCCc1cn([C@@H]2CNC[C@H]2c2ccccc2)nn1.
What is the InChIKey of 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole?
The InChIKey is OYKSGEVDMJNVHR-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22N4/c1-2-3-9-14-12-20(19-18-14)16-11-17-10-15(16)13-7-5-4-6-8-13/h4-8,12,15-17H,2-3,9-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole?
4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole has a molecular weight of 270.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 90406891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).