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

C19H18N4O2S — CID 137236376

IUPAC(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1
InChIInChI=1S/C19H18N4O2S/c1-3-25-13-10-8-12(9-11-13)17-20-15-7-5-4-6-14(15)16-18(24)21-19(26-2)22-23(16)17/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyJKZBZCPXOOXMLX-QGZVFWFLSA-N
MW366.45 g/mol
LogP1.59
Rot. Bonds3

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

(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236376) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236376
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1
InChIInChI=1S/C19H18N4O2S/c1-3-25-13-10-8-12(9-11-13)17-20-15-7-5-4-6-14(15)16-18(24)21-19(26-2)22-23(16)17/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyJKZBZCPXOOXMLX-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

Analyze (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

6-(4-methylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940852
(6S)-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237183
6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939081
(6R)-6-(4-tert-butylphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236165
3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940919
[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate
CID 136940631
6-(2-butoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939793
3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939472
(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235924
6-(4-methylsulfanylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940951
(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237198
(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237081

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236376) is (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1.
What is the InChIKey of (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JKZBZCPXOOXMLX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-25-13-10-8-12(9-11-13)17-20-15-7-5-4-6-14(15)16-18(24)21-19(26-2)22-23(16)17/h4-11,17H,3H2,1-2H3,(H,21,22,24)/t17-/m1/s1.
What are the key properties of (6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-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)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).