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

C22H18ClN5O2S — CID 46322978

IUPAC4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
SMILESCCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C#N)cc1
InChIInChI=1S/C22H18ClN5O2S/c1-3-4-18(29)28-17-10-9-15(23)11-16(17)19-20(25-22(31-2)27-26-19)30-21(28)14-7-5-13(12-24)6-8-14/h5-11,21H,3-4H2,1-2H3
InChIKeyPFPCQYWOKAWTOH-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.01
Rot. Bonds4

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

4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile (PubChem CID 46322978) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
PubChem CID46322978
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
SMILESCCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C#N)cc1
InChIInChI=1S/C22H18ClN5O2S/c1-3-4-18(29)28-17-10-9-15(23)11-16(17)19-20(25-22(31-2)27-26-19)30-21(28)14-7-5-13(12-24)6-8-14/h5-11,21H,3-4H2,1-2H3
InChIKeyPFPCQYWOKAWTOH-UHFFFAOYSA-N
XLogP5.01
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
The IUPAC name of 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile (CID 46322978) is 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile.
What is the SMILES notation for 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
The canonical SMILES for 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile is CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
The InChIKey is PFPCQYWOKAWTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-3-4-18(29)28-17-10-9-15(23)11-16(17)19-20(25-22(31-2)27-26-19)30-21(28)14-7-5-13(12-24)6-8-14/h5-11,21H,3-4H2,1-2H3.
What are the key properties of 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile?
4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile has a molecular weight of 451.94 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile is sourced from PubChem (CID 46322978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).