5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole

C25H24N4 — CID 130454689

IUPAC5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole
SMILESc1ccc(CN2CCC(c3nc(-c4cccc(-c5ccccc5)c4)n[nH]3)C2)cc1
InChIInChI=1S/C25H24N4/c1-3-8-19(9-4-1)17-29-15-14-23(18-29)25-26-24(27-28-25)22-13-7-12-21(16-22)20-10-5-2-6-11-20/h1-13,16,23H,14-15,17-18H2,(H,26,27,28)
InChIKeyOWPGYEPSEFLJNK-UHFFFAOYSA-N
MW380.50 g/mol
LogP5.13
Rot. Bonds5

About 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole

5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole (PubChem CID 130454689) has the molecular formula C25H24N4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole
PubChem CID130454689
Molecular FormulaC25H24N4
Molecular Weight380.50 g/mol
Exact Mass380.20
IUPAC Name5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole
SMILESc1ccc(CN2CCC(c3nc(-c4cccc(-c5ccccc5)c4)n[nH]3)C2)cc1
InChIInChI=1S/C25H24N4/c1-3-8-19(9-4-1)17-29-15-14-23(18-29)25-26-24(27-28-25)22-13-7-12-21(16-22)20-10-5-2-6-11-20/h1-13,16,23H,14-15,17-18H2,(H,26,27,28)
InChIKeyOWPGYEPSEFLJNK-UHFFFAOYSA-N
XLogP5.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole (CID 130454689) is 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole is c1ccc(CN2CCC(c3nc(-c4cccc(-c5ccccc5)c4)n[nH]3)C2)cc1.
What is the InChIKey of 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole?
The InChIKey is OWPGYEPSEFLJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4/c1-3-8-19(9-4-1)17-29-15-14-23(18-29)25-26-24(27-28-25)22-13-7-12-21(16-22)20-10-5-2-6-11-20/h1-13,16,23H,14-15,17-18H2,(H,26,27,28).
What are the key properties of 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole?
5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole has a molecular weight of 380.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 130454689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).