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

C24H21N4O2S+ — CID 135874328

IUPAC(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-18-13-11-17(12-14-18)22-25-20-10-6-5-9-19(20)21-23(29)26-24(27-28(21)22)31-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3,(H,26,27,29)/p+1/t22-/m0/s1
InChIKeyNLMCXSHTDFCHFB-QFIPXVFZSA-O
MW429.53 g/mol
LogP4.00
Rot. Bonds5

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

(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 135874328) has the molecular formula C24H21N4O2S+ and a molecular weight of 429.53 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID135874328
Molecular FormulaC24H21N4O2S+
Molecular Weight429.53 g/mol
Exact Mass429.14
IUPAC Name(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-18-13-11-17(12-14-18)22-25-20-10-6-5-9-19(20)21-23(29)26-24(27-28(21)22)31-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3,(H,26,27,29)/p+1/t22-/m0/s1
InChIKeyNLMCXSHTDFCHFB-QFIPXVFZSA-O
XLogP4.00
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188359
(6R)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188358
2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid
CID 137188446
(6S)-3-benzylsulfanyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188035
(6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188204
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188021
(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188769
(6R)-3-benzylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187776
(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
(6S)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189651
(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
2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid
CID 137188441

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 135874328) is (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is COc1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1.
What is the InChIKey of (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is NLMCXSHTDFCHFB-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H20N4O2S/c1-30-18-13-11-17(12-14-18)22-25-20-10-6-5-9-19(20)21-23(29)26-24(27-28(21)22)31-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3,(H,26,27,29)/p+1/t22-/m0/s1.
What are the key properties of (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 429.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 135874328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).