8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C15H18ClN5 — CID 70334067

IUPAC8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCNCC3)n1-2
InChIInChI=1S/C15H18ClN5/c16-12-1-2-13-11(7-12)8-18-9-14-19-20-15(21(13)14)10-3-5-17-6-4-10/h1-2,7,10,17-18H,3-6,8-9H2
InChIKeyVYNWUITVJBNNPP-UHFFFAOYSA-N
MW303.80 g/mol
LogP1.99
Rot. Bonds1

About 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 70334067) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID70334067
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC Name8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCNCC3)n1-2
InChIInChI=1S/C15H18ClN5/c16-12-1-2-13-11(7-12)8-18-9-14-19-20-15(21(13)14)10-3-5-17-6-4-10/h1-2,7,10,17-18H,3-6,8-9H2
InChIKeyVYNWUITVJBNNPP-UHFFFAOYSA-N
XLogP1.99
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 70334067) is 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CNCc1nnc(C3CCNCC3)n1-2.
What is the InChIKey of 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VYNWUITVJBNNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5/c16-12-1-2-13-11(7-12)8-18-9-14-19-20-15(21(13)14)10-3-5-17-6-4-10/h1-2,7,10,17-18H,3-6,8-9H2.
What are the key properties of 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 303.80 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 70334067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).