(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

C26H21N6OS+ — CID 137187776

IUPAC(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
SMILESO=c1[nH]c(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@H]2c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C26H20N6OS/c33-25-23-19-13-7-8-14-21(19)28-24(20-15-27-30-22(20)18-11-5-2-6-12-18)32(23)31-26(29-25)34-16-17-9-3-1-4-10-17/h1-15,24H,16H2,(H2,27,29,30,31,33)/p+1/t24-/m1/s1
InChIKeyBKYQITGKYRAFKH-XMMPIXPASA-O
MW465.56 g/mol
LogP4.38
Rot. Bonds5

About (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

(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 (PubChem CID 137187776) has the molecular formula C26H21N6OS+ and a molecular weight of 465.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137187776
Molecular FormulaC26H21N6OS+
Molecular Weight465.56 g/mol
Exact Mass465.15
IUPAC Name(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
SMILESO=c1[nH]c(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@H]2c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C26H20N6OS/c33-25-23-19-13-7-8-14-21(19)28-24(20-15-27-30-22(20)18-11-5-2-6-12-18)32(23)31-26(29-25)34-16-17-9-3-1-4-10-17/h1-15,24H,16H2,(H2,27,29,30,31,33)/p+1/t24-/m1/s1
InChIKeyBKYQITGKYRAFKH-XMMPIXPASA-O
XLogP4.38
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-ethylsulfanyl-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188243
(6S)-3-benzylsulfanyl-6-(4-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135874328
(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
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
(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
(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
(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
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)-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)-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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1[nH]c(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@H]2c1cn[nH]c1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is BKYQITGKYRAFKH-XMMPIXPASA-O. The full InChI is InChI=1S/C26H20N6OS/c33-25-23-19-13-7-8-14-21(19)28-24(20-15-27-30-22(20)18-11-5-2-6-12-18)32(23)31-26(29-25)34-16-17-9-3-1-4-10-17/h1-15,24H,16H2,(H2,27,29,30,31,33)/p+1/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137187776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).