(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

C17H13BrN5O4S+ — CID 137188612

IUPAC(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
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN5O4S/c1-28-17-20-16(25)14-10-7-9(18)3-4-11(10)19-15(22(14)21-17)8-2-5-13(24)12(6-8)23(26)27/h2-7,15H,1H3,(H2,20,21,24,25)/p+1/t15-/m0/s1
InChIKeyIYASRZLOAAQIAV-HNNXBMFYSA-O
MW463.29 g/mol
LogP2.80
Rot. Bonds3

About (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

(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 (PubChem CID 137188612) has the molecular formula C17H13BrN5O4S+ and a molecular weight of 463.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137188612
Molecular FormulaC17H13BrN5O4S+
Molecular Weight463.29 g/mol
Exact Mass461.99
IUPAC Name(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
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN5O4S/c1-28-17-20-16(25)14-10-7-9(18)3-4-11(10)19-15(22(14)21-17)8-2-5-13(24)12(6-8)23(26)27/h2-7,15H,1H3,(H2,20,21,24,25)/p+1/t15-/m0/s1
InChIKeyIYASRZLOAAQIAV-HNNXBMFYSA-O
XLogP2.80
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(6S)-10-bromo-6-(3-ethoxy-4-hydroxy-2-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188269
(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
2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
CID 137187728
2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid
CID 137188684
(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
(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
(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
(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
(6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135890195
(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
7-acetyl-6-(4-chloro-3-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939184
(6R)-10-bromo-6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188539

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (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?
The InChIKey is IYASRZLOAAQIAV-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H12BrN5O4S/c1-28-17-20-16(25)14-10-7-9(18)3-4-11(10)19-15(22(14)21-17)8-2-5-13(24)12(6-8)23(26)27/h2-7,15H,1H3,(H2,20,21,24,25)/p+1/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137188612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).