5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole

C15H20N4 — CID 82568309

IUPAC5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESc1ccc(CCCc2nc(C3CCCN3)n[nH]2)cc1
InChIInChI=1S/C15H20N4/c1-2-6-12(7-3-1)8-4-10-14-17-15(19-18-14)13-9-5-11-16-13/h1-3,6-7,13,16H,4-5,8-11H2,(H,17,18,19)
InChIKeyWLEQRKHMIBWNCF-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.40
Rot. Bonds5

About 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole

5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 82568309) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID82568309
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESc1ccc(CCCc2nc(C3CCCN3)n[nH]2)cc1
InChIInChI=1S/C15H20N4/c1-2-6-12(7-3-1)8-4-10-14-17-15(19-18-14)13-9-5-11-16-13/h1-3,6-7,13,16H,4-5,8-11H2,(H,17,18,19)
InChIKeyWLEQRKHMIBWNCF-UHFFFAOYSA-N
XLogP2.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 82568309) is 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole is c1ccc(CCCc2nc(C3CCCN3)n[nH]2)cc1.
What is the InChIKey of 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is WLEQRKHMIBWNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-2-6-12(7-3-1)8-4-10-14-17-15(19-18-14)13-9-5-11-16-13/h1-3,6-7,13,16H,4-5,8-11H2,(H,17,18,19).
What are the key properties of 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole?
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 256.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 82568309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).