2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate

C14H13N4O3S- — CID 6414238

IUPAC2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate
SMILESCC1(C)Nc2ccccc2-c2nnc(SCC(=O)[O-])nc2O1
InChIInChI=1S/C14H14N4O3S/c1-14(2)16-9-6-4-3-5-8(9)11-12(21-14)15-13(18-17-11)22-7-10(19)20/h3-6,16H,7H2,1-2H3,(H,19,20)/p-1
InChIKeyNDCWRSWSUQFFNB-UHFFFAOYSA-M
MW317.35 g/mol
LogP0.92
Rot. Bonds3

About 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate

2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate (PubChem CID 6414238) has the molecular formula C14H13N4O3S- and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate
PubChem CID6414238
Molecular FormulaC14H13N4O3S-
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate
SMILESCC1(C)Nc2ccccc2-c2nnc(SCC(=O)[O-])nc2O1
InChIInChI=1S/C14H14N4O3S/c1-14(2)16-9-6-4-3-5-8(9)11-12(21-14)15-13(18-17-11)22-7-10(19)20/h3-6,16H,7H2,1-2H3,(H,19,20)/p-1
InChIKeyNDCWRSWSUQFFNB-UHFFFAOYSA-M
XLogP0.92
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate?
The IUPAC name of 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate (CID 6414238) is 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate is CC1(C)Nc2ccccc2-c2nnc(SCC(=O)[O-])nc2O1.
What is the InChIKey of 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate?
The InChIKey is NDCWRSWSUQFFNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N4O3S/c1-14(2)16-9-6-4-3-5-8(9)11-12(21-14)15-13(18-17-11)22-7-10(19)20/h3-6,16H,7H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate?
2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate has a molecular weight of 317.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6414238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).