1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole

C14H18N4 — CID 167858077

IUPAC1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole
SMILESc1ccc(CCn2cc(C3CCCN3)nn2)cc1
InChIInChI=1S/C14H18N4/c1-2-5-12(6-3-1)8-10-18-11-14(16-17-18)13-7-4-9-15-13/h1-3,5-6,11,13,15H,4,7-10H2
InChIKeyVRMHPYTWFLUOOZ-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.95
Rot. Bonds4

About 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole

1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole (PubChem CID 167858077) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole
PubChem CID167858077
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole
SMILESc1ccc(CCn2cc(C3CCCN3)nn2)cc1
InChIInChI=1S/C14H18N4/c1-2-5-12(6-3-1)8-10-18-11-14(16-17-18)13-7-4-9-15-13/h1-3,5-6,11,13,15H,4,7-10H2
InChIKeyVRMHPYTWFLUOOZ-UHFFFAOYSA-N
XLogP1.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole?
The IUPAC name of 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole (CID 167858077) is 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole.
What is the SMILES notation for 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole?
The canonical SMILES for 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole is c1ccc(CCn2cc(C3CCCN3)nn2)cc1.
What is the InChIKey of 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole?
The InChIKey is VRMHPYTWFLUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-5-12(6-3-1)8-10-18-11-14(16-17-18)13-7-4-9-15-13/h1-3,5-6,11,13,15H,4,7-10H2.
What are the key properties of 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole?
1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole has a molecular weight of 242.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole is sourced from PubChem (CID 167858077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).