5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one

C16H19N5O2 — CID 138387857

IUPAC5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2nnc(CN3CCOCC3)n2-c2ccccc2C1=O
InChIInChI=1S/C16H19N5O2/c1-19-10-14-17-18-15(11-20-6-8-23-9-7-20)21(14)13-5-3-2-4-12(13)16(19)22/h2-5H,6-11H2,1H3
InChIKeyGYYRDAWBPWPRAW-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.69
Rot. Bonds2

About 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one

5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one (PubChem CID 138387857) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
PubChem CID138387857
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2nnc(CN3CCOCC3)n2-c2ccccc2C1=O
InChIInChI=1S/C16H19N5O2/c1-19-10-14-17-18-15(11-20-6-8-23-9-7-20)21(14)13-5-3-2-4-12(13)16(19)22/h2-5H,6-11H2,1H3
InChIKeyGYYRDAWBPWPRAW-UHFFFAOYSA-N
XLogP0.69
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The IUPAC name of 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one (CID 138387857) is 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one is CN1Cc2nnc(CN3CCOCC3)n2-c2ccccc2C1=O.
What is the InChIKey of 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The InChIKey is GYYRDAWBPWPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19-10-14-17-18-15(11-20-6-8-23-9-7-20)21(14)13-5-3-2-4-12(13)16(19)22/h2-5H,6-11H2,1H3.
What are the key properties of 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one has a molecular weight of 313.36 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(morpholin-4-ylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 138387857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).