(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C20H20BrN4O2S+ — CID 137188387

IUPAC(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(O)ccc1Br
InChIInChI=1S/C20H19BrN4O2S/c1-2-3-10-28-20-23-19(27)17-13-6-4-5-7-16(13)22-18(25(17)24-20)14-11-12(26)8-9-15(14)21/h4-9,11,18H,2-3,10H2,1H3,(H2,23,24,26,27)/p+1/t18-/m0/s1
InChIKeyHKBZZHQXBQRWGS-SFHVURJKSA-O
MW460.38 g/mol
LogP4.06
Rot. Bonds5

About (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188387) has the molecular formula C20H20BrN4O2S+ and a molecular weight of 460.38 g/mol. Its IUPAC name is (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188387
Molecular FormulaC20H20BrN4O2S+
Molecular Weight460.38 g/mol
Exact Mass459.05
IUPAC Name(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(O)ccc1Br
InChIInChI=1S/C20H19BrN4O2S/c1-2-3-10-28-20-23-19(27)17-13-6-4-5-7-16(13)22-18(25(17)24-20)14-11-12(26)8-9-15(14)21/h4-9,11,18H,2-3,10H2,1H3,(H2,23,24,26,27)/p+1/t18-/m0/s1
InChIKeyHKBZZHQXBQRWGS-SFHVURJKSA-O
XLogP4.06
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188410
(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
(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)-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
2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137188462
(6S)-3-butylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187764
(6R)-3-butylsulfanyl-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188259
(6R)-6-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-pentylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188483
2-[4-[(6S)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137188119
(6S)-6-(3-ethoxy-4-hydroxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189354

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188387) is (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(O)ccc1Br.
What is the InChIKey of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is HKBZZHQXBQRWGS-SFHVURJKSA-O. The full InChI is InChI=1S/C20H19BrN4O2S/c1-2-3-10-28-20-23-19(27)17-13-6-4-5-7-16(13)22-18(25(17)24-20)14-11-12(26)8-9-15(14)21/h4-9,11,18H,2-3,10H2,1H3,(H2,23,24,26,27)/p+1/t18-/m0/s1.
What are the key properties of (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 460.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-bromo-5-hydroxyphenyl)-3-butylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).