5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C21H21N5 — CID 3071557

IUPAC5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESc1ccc(C2CCN(C3=Nc4ccccc4-n4cnnc4C3)CC2)cc1
InChIInChI=1S/C21H21N5/c1-2-6-16(7-3-1)17-10-12-25(13-11-17)20-14-21-24-22-15-26(21)19-9-5-4-8-18(19)23-20/h1-9,15,17H,10-14H2
InChIKeyANTCCVQSFQGGJO-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.73
Rot. Bonds1

About 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3071557) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3071557
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESc1ccc(C2CCN(C3=Nc4ccccc4-n4cnnc4C3)CC2)cc1
InChIInChI=1S/C21H21N5/c1-2-6-16(7-3-1)17-10-12-25(13-11-17)20-14-21-24-22-15-26(21)19-9-5-4-8-18(19)23-20/h1-9,15,17H,10-14H2
InChIKeyANTCCVQSFQGGJO-UHFFFAOYSA-N
XLogP3.73
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3071557) is 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is c1ccc(C2CCN(C3=Nc4ccccc4-n4cnnc4C3)CC2)cc1.
What is the InChIKey of 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is ANTCCVQSFQGGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-2-6-16(7-3-1)17-10-12-25(13-11-17)20-14-21-24-22-15-26(21)19-9-5-4-8-18(19)23-20/h1-9,15,17H,10-14H2.
What are the key properties of 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 343.43 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3071557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).