1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one

C25H19N5O2S — CID 118222002

IUPAC1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H19N5O2S/c1-2-21(33-25-27-23-22(28-29-25)15-9-3-4-10-16(15)26-23)24(31)30-17-11-5-7-13-19(17)32-20-14-8-6-12-18(20)30/h3-14,21H,2H2,1H3,(H,26,27,29)
InChIKeyQCBYCIIUUUWVNI-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.85
Rot. Bonds4

About 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one

1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one (PubChem CID 118222002) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
PubChem CID118222002
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H19N5O2S/c1-2-21(33-25-27-23-22(28-29-25)15-9-3-4-10-16(15)26-23)24(31)30-17-11-5-7-13-19(17)32-20-14-8-6-12-18(20)30/h3-14,21H,2H2,1H3,(H,26,27,29)
InChIKeyQCBYCIIUUUWVNI-UHFFFAOYSA-N
XLogP5.85
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The IUPAC name of 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one (CID 118222002) is 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one is CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The InChIKey is QCBYCIIUUUWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c1-2-21(33-25-27-23-22(28-29-25)15-9-3-4-10-16(15)26-23)24(31)30-17-11-5-7-13-19(17)32-20-14-8-6-12-18(20)30/h3-14,21H,2H2,1H3,(H,26,27,29).
What are the key properties of 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one has a molecular weight of 453.53 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one is sourced from PubChem (CID 118222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).