N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

C25H19N5O2S — CID 47082775

IUPACN-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1
InChIInChI=1S/C25H19N5O2S/c31-21(26-15-17-9-3-1-4-10-17)16-33-25-27-20-14-8-7-13-19(20)23-28-24(32)22(29-30(23)25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)
InChIKeyCEOVDBDFBFZMGQ-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.71
Rot. Bonds6

About N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (PubChem CID 47082775) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
PubChem CID47082775
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC NameN-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1
InChIInChI=1S/C25H19N5O2S/c31-21(26-15-17-9-3-1-4-10-17)16-33-25-27-20-14-8-7-13-19(20)23-28-24(32)22(29-30(23)25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)
InChIKeyCEOVDBDFBFZMGQ-UHFFFAOYSA-N
XLogP3.71
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (CID 47082775) is N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The InChIKey is CEOVDBDFBFZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-21(26-15-17-9-3-1-4-10-17)16-33-25-27-20-14-8-7-13-19(20)23-28-24(32)22(29-30(23)25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31).
What are the key properties of N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide has a molecular weight of 453.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 47082775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).