(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H18N4OS — CID 137237876

IUPAC(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C)cc2)C(=O)N1
InChIInChI=1S/C19H18N4OS/c1-3-25-19-21-18(24)16-14-6-4-5-7-15(14)20-17(23(16)22-19)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyVKEDBFRGIDAQGP-QGZVFWFLSA-N
MW350.45 g/mol
LogP1.89
Rot. Bonds2

About (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237876) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237876
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C)cc2)C(=O)N1
InChIInChI=1S/C19H18N4OS/c1-3-25-19-21-18(24)16-14-6-4-5-7-15(14)20-17(23(16)22-19)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyVKEDBFRGIDAQGP-QGZVFWFLSA-N
XLogP1.89
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237876) is (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C)cc2)C(=O)N1.
What is the InChIKey of (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VKEDBFRGIDAQGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-3-25-19-21-18(24)16-14-6-4-5-7-15(14)20-17(23(16)22-19)13-10-8-12(2)9-11-13/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 350.45 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).