4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine

C20H29N5 — CID 87052063

IUPAC4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine
SMILESCCCN1CCC(N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C20H29N5/c1-2-12-24-14-10-17(11-15-24)25-13-6-9-18(25)20-21-19(22-23-20)16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,22,23)
InChIKeyBJNWFEJIYVCIOC-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.48
Rot. Bonds5

About 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine

4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine (PubChem CID 87052063) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine
PubChem CID87052063
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine
SMILESCCCN1CCC(N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C20H29N5/c1-2-12-24-14-10-17(11-15-24)25-13-6-9-18(25)20-21-19(22-23-20)16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,22,23)
InChIKeyBJNWFEJIYVCIOC-UHFFFAOYSA-N
XLogP3.48
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine?
The IUPAC name of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine (CID 87052063) is 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine.
What is the SMILES notation for 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine?
The canonical SMILES for 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine is CCCN1CCC(N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine?
The InChIKey is BJNWFEJIYVCIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-2-12-24-14-10-17(11-15-24)25-13-6-9-18(25)20-21-19(22-23-20)16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine?
4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine has a molecular weight of 339.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-propylpiperidine is sourced from PubChem (CID 87052063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).