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

C20H18N4O2S — CID 136939472

IUPAC3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c1
InChIInChI=1S/C20H18N4O2S/c1-3-11-26-14-8-6-7-13(12-14)18-21-16-10-5-4-9-15(16)17-19(25)22-20(27-2)23-24(17)18/h3-10,12,18H,1,11H2,2H3,(H,22,23,25)
InChIKeyZEWKBLKWEWGDHK-UHFFFAOYSA-N
MW378.46 g/mol
LogP1.76
Rot. Bonds4

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

3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939472) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939472
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c1
InChIInChI=1S/C20H18N4O2S/c1-3-11-26-14-8-6-7-13(12-14)18-21-16-10-5-4-9-15(16)17-19(25)22-20(27-2)23-24(17)18/h3-10,12,18H,1,11H2,2H3,(H,22,23,25)
InChIKeyZEWKBLKWEWGDHK-UHFFFAOYSA-N
XLogP1.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237198
6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940259
(6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237040
(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236376
(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235798
(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237081
6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940702
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
3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939628
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940252

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939472) is 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c1.
What is the InChIKey of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZEWKBLKWEWGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-11-26-14-8-6-7-13(12-14)18-21-16-10-5-4-9-15(16)17-19(25)22-20(27-2)23-24(17)18/h3-10,12,18H,1,11H2,2H3,(H,22,23,25).
What are the key properties of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 378.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).