5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

C19H17N5 — CID 156537559

IUPAC5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESc1ccc2c(c1)CCCCN2c1nc2nncn2c2ccccc12
InChIInChI=1S/C19H17N5/c1-3-10-16-14(7-1)8-5-6-12-23(16)18-15-9-2-4-11-17(15)24-13-20-22-19(24)21-18/h1-4,7,9-11,13H,5-6,8,12H2
InChIKeyMBWMQVQURGMXTG-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.75
Rot. Bonds1

About 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156537559) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156537559
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESc1ccc2c(c1)CCCCN2c1nc2nncn2c2ccccc12
InChIInChI=1S/C19H17N5/c1-3-10-16-14(7-1)8-5-6-12-23(16)18-15-9-2-4-11-17(15)24-13-20-22-19(24)21-18/h1-4,7,9-11,13H,5-6,8,12H2
InChIKeyMBWMQVQURGMXTG-UHFFFAOYSA-N
XLogP3.75
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (CID 156537559) is 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is c1ccc2c(c1)CCCCN2c1nc2nncn2c2ccccc12.
What is the InChIKey of 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is MBWMQVQURGMXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-3-10-16-14(7-1)8-5-6-12-23(16)18-15-9-2-4-11-17(15)24-13-20-22-19(24)21-18/h1-4,7,9-11,13H,5-6,8,12H2.
What are the key properties of 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 315.38 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156537559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).