4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine

C17H23N5 — CID 53192320

IUPAC4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine
SMILESc1ccc(-c2n[nH]c(C3CCN(C4CCNC4)CC3)n2)cc1
InChIInChI=1S/C17H23N5/c1-2-4-13(5-3-1)16-19-17(21-20-16)14-7-10-22(11-8-14)15-6-9-18-12-15/h1-5,14-15,18H,6-12H2,(H,19,20,21)
InChIKeyALTGMNJSAXHJLQ-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.01
Rot. Bonds3

About 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine

4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine (PubChem CID 53192320) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine.

Molecular Properties

Compound Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine
PubChem CID53192320
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine
SMILESc1ccc(-c2n[nH]c(C3CCN(C4CCNC4)CC3)n2)cc1
InChIInChI=1S/C17H23N5/c1-2-4-13(5-3-1)16-19-17(21-20-16)14-7-10-22(11-8-14)15-6-9-18-12-15/h1-5,14-15,18H,6-12H2,(H,19,20,21)
InChIKeyALTGMNJSAXHJLQ-UHFFFAOYSA-N
XLogP2.01
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine?
The IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine (CID 53192320) is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine.
What is the SMILES notation for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine?
The canonical SMILES for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine is c1ccc(-c2n[nH]c(C3CCN(C4CCNC4)CC3)n2)cc1.
What is the InChIKey of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine?
The InChIKey is ALTGMNJSAXHJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-2-4-13(5-3-1)16-19-17(21-20-16)14-7-10-22(11-8-14)15-6-9-18-12-15/h1-5,14-15,18H,6-12H2,(H,19,20,21).
What are the key properties of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine?
4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine has a molecular weight of 297.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-pyrrolidin-3-ylpiperidine is sourced from PubChem (CID 53192320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).