4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile

C21H16ClN5O2S — CID 46322965

IUPAC4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
SMILESCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C#N)cc1
InChIInChI=1S/C21H16ClN5O2S/c1-3-17(28)27-16-9-8-14(22)10-15(16)18-19(24-21(30-2)26-25-18)29-20(27)13-6-4-12(11-23)5-7-13/h4-10,20H,3H2,1-2H3
InChIKeyJMGFKYADIRBLLJ-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.62
Rot. Bonds3

About 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile

4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile (PubChem CID 46322965) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
PubChem CID46322965
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC Name4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
SMILESCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C#N)cc1
InChIInChI=1S/C21H16ClN5O2S/c1-3-17(28)27-16-9-8-14(22)10-15(16)18-19(24-21(30-2)26-25-18)29-20(27)13-6-4-12(11-23)5-7-13/h4-10,20H,3H2,1-2H3
InChIKeyJMGFKYADIRBLLJ-UHFFFAOYSA-N
XLogP4.62
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
The IUPAC name of 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile (CID 46322965) is 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile.
What is the SMILES notation for 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
The canonical SMILES for 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile is CCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
The InChIKey is JMGFKYADIRBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c1-3-17(28)27-16-9-8-14(22)10-15(16)18-19(24-21(30-2)26-25-18)29-20(27)13-6-4-12(11-23)5-7-13/h4-10,20H,3H2,1-2H3.
What are the key properties of 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile has a molecular weight of 437.91 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile is sourced from PubChem (CID 46322965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).