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

C19H18N4O2S — CID 137235798

IUPAC(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(OC)c2)C(=O)N1
InChIInChI=1S/C19H18N4O2S/c1-3-26-19-21-18(24)16-14-9-4-5-10-15(14)20-17(23(16)22-19)12-7-6-8-13(11-12)25-2/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyZBCMMYQINLLNLH-QGZVFWFLSA-N
MW366.45 g/mol
LogP1.59
Rot. Bonds3

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

(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235798) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235798
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(OC)c2)C(=O)N1
InChIInChI=1S/C19H18N4O2S/c1-3-26-19-21-18(24)16-14-9-4-5-10-15(14)20-17(23(16)22-19)12-7-6-8-13(11-12)25-2/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyZBCMMYQINLLNLH-QGZVFWFLSA-N
XLogP1.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235798) is (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(OC)c2)C(=O)N1.
What is the InChIKey of (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZBCMMYQINLLNLH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-26-19-21-18(24)16-14-9-4-5-10-15(14)20-17(23(16)22-19)12-7-6-8-13(11-12)25-2/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 366.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).