1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C20H19N5 — CID 3076973

IUPAC1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESc1ccc(-c2nnc3n2-c2ccccc2N=C(N2CCCC2)C3)cc1
InChIInChI=1S/C20H19N5/c1-2-8-15(9-3-1)20-23-22-19-14-18(24-12-6-7-13-24)21-16-10-4-5-11-17(16)25(19)20/h1-5,8-11H,6-7,12-14H2
InChIKeyYVIPBKRUZNHNRC-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.62
Rot. Bonds1

About 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3076973) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3076973
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESc1ccc(-c2nnc3n2-c2ccccc2N=C(N2CCCC2)C3)cc1
InChIInChI=1S/C20H19N5/c1-2-8-15(9-3-1)20-23-22-19-14-18(24-12-6-7-13-24)21-16-10-4-5-11-17(16)25(19)20/h1-5,8-11H,6-7,12-14H2
InChIKeyYVIPBKRUZNHNRC-UHFFFAOYSA-N
XLogP3.62
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3076973) is 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is c1ccc(-c2nnc3n2-c2ccccc2N=C(N2CCCC2)C3)cc1.
What is the InChIKey of 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is YVIPBKRUZNHNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-2-8-15(9-3-1)20-23-22-19-14-18(24-12-6-7-13-24)21-16-10-4-5-11-17(16)25(19)20/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 329.41 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3076973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).