2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide

C15H19N5O3 — CID 139022069

IUPAC2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCCNC3)c(=O)n1C
InChIInChI=1S/C15H19N5O3/c1-10-18-20(15(22)19(10)2)9-14(21)17-12-4-3-11-8-16-5-6-23-13(11)7-12/h3-4,7,16H,5-6,8-9H2,1-2H3,(H,17,21)
InChIKeyMSBSCPDZMYUHAW-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.01
Rot. Bonds3

About 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide

2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide (PubChem CID 139022069) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide
PubChem CID139022069
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCCNC3)c(=O)n1C
InChIInChI=1S/C15H19N5O3/c1-10-18-20(15(22)19(10)2)9-14(21)17-12-4-3-11-8-16-5-6-23-13(11)7-12/h3-4,7,16H,5-6,8-9H2,1-2H3,(H,17,21)
InChIKeyMSBSCPDZMYUHAW-UHFFFAOYSA-N
XLogP0.01
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide (CID 139022069) is 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide is Cc1nn(CC(=O)Nc2ccc3c(c2)OCCNC3)c(=O)n1C.
What is the InChIKey of 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide?
The InChIKey is MSBSCPDZMYUHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10-18-20(15(22)19(10)2)9-14(21)17-12-4-3-11-8-16-5-6-23-13(11)7-12/h3-4,7,16H,5-6,8-9H2,1-2H3,(H,17,21).
What are the key properties of 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide?
2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide has a molecular weight of 317.35 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 139022069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).