(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H16BrN4O2S+ — CID 137189629

IUPAC(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cccc(O)c1
InChIInChI=1S/C19H15BrN4O2S/c1-2-8-27-19-22-18(26)16-14-10-12(20)6-7-15(14)21-17(24(16)23-19)11-4-3-5-13(25)9-11/h2-7,9-10,17H,1,8H2,(H2,22,23,25,26)/p+1/t17-/m1/s1
InChIKeyYHVFPPHWUFUQGA-QGZVFWFLSA-O
MW444.33 g/mol
LogP3.44
Rot. Bonds4

About (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189629) has the molecular formula C19H16BrN4O2S+ and a molecular weight of 444.33 g/mol. Its IUPAC name is (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189629
Molecular FormulaC19H16BrN4O2S+
Molecular Weight444.33 g/mol
Exact Mass443.02
IUPAC Name(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cccc(O)c1
InChIInChI=1S/C19H15BrN4O2S/c1-2-8-27-19-22-18(26)16-14-10-12(20)6-7-15(14)21-17(24(16)23-19)11-4-3-5-13(25)9-11/h2-7,9-10,17H,1,8H2,(H2,22,23,25,26)/p+1/t17-/m1/s1
InChIKeyYHVFPPHWUFUQGA-QGZVFWFLSA-O
XLogP3.44
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6R)-10-bromo-3-butylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189658
(6R)-10-bromo-6-(4-hydroxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189362
(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188666
(6R)-10-bromo-6-(3-bromo-4-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189179
(6R)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187917
(6S)-10-bromo-6-(2-bromo-5-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187916
(6S)-3-hexylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188466
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187886
(6R)-3-hexylsulfanyl-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188467
(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187684
(6S)-10-bromo-6-(4-hydroxy-3-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188612
(6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188925

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189629) is (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cccc(O)c1.
What is the InChIKey of (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is YHVFPPHWUFUQGA-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H15BrN4O2S/c1-2-8-27-19-22-18(26)16-14-10-12(20)6-7-15(14)21-17(24(16)23-19)11-4-3-5-13(25)9-11/h2-7,9-10,17H,1,8H2,(H2,22,23,25,26)/p+1/t17-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 444.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).