(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

C12H9Cl3N4O — CID 95972383

IUPAC(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCc1nn2c(nc1=O)-c1ccccc1N[C@H]2C(Cl)(Cl)Cl
InChIInChI=1S/C12H9Cl3N4O/c1-6-10(20)17-9-7-4-2-3-5-8(7)16-11(12(13,14)15)19(9)18-6/h2-5,11,16H,1H3/t11-/m1/s1
InChIKeyFRYRIDRPJQNUIF-LLVKDONJSA-N
MW331.59 g/mol
LogP2.91
Rot. Bonds

About (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 95972383) has the molecular formula C12H9Cl3N4O and a molecular weight of 331.59 g/mol. Its IUPAC name is (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID95972383
Molecular FormulaC12H9Cl3N4O
Molecular Weight331.59 g/mol
Exact Mass329.98
IUPAC Name(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCc1nn2c(nc1=O)-c1ccccc1N[C@H]2C(Cl)(Cl)Cl
InChIInChI=1S/C12H9Cl3N4O/c1-6-10(20)17-9-7-4-2-3-5-8(7)16-11(12(13,14)15)19(9)18-6/h2-5,11,16H,1H3/t11-/m1/s1
InChIKeyFRYRIDRPJQNUIF-LLVKDONJSA-N
XLogP2.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 95972383) is (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is Cc1nn2c(nc1=O)-c1ccccc1N[C@H]2C(Cl)(Cl)Cl.
What is the InChIKey of (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is FRYRIDRPJQNUIF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H9Cl3N4O/c1-6-10(20)17-9-7-4-2-3-5-8(7)16-11(12(13,14)15)19(9)18-6/h2-5,11,16H,1H3/t11-/m1/s1.
What are the key properties of (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
(6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 331.59 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methyl-6-(trichloromethyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 95972383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).