3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C27H24N4O3S — CID 117057164

IUPAC3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H24N4O3S/c1-3-23(32)30-22-15-8-7-14-21(22)24-25(33)28-27(35-2)29-31(24)26(30)19-12-9-13-20(16-19)34-17-18-10-5-4-6-11-18/h4-16,26H,3,17H2,1-2H3
InChIKeySTGUCCOGYOHLPZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.11
Rot. Bonds6

About 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057164) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057164
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H24N4O3S/c1-3-23(32)30-22-15-8-7-14-21(22)24-25(33)28-27(35-2)29-31(24)26(30)19-12-9-13-20(16-19)34-17-18-10-5-4-6-11-18/h4-16,26H,3,17H2,1-2H3
InChIKeySTGUCCOGYOHLPZ-UHFFFAOYSA-N
XLogP4.11
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617
6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056800
6-(3-cyclopentyloxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940646
7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057062
(6R)-6-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189224
7-acetyl-10-chloro-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058017
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057190
7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056775
methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 158899670
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057164) is 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is STGUCCOGYOHLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-3-23(32)30-22-15-8-7-14-21(22)24-25(33)28-27(35-2)29-31(24)26(30)19-12-9-13-20(16-19)34-17-18-10-5-4-6-11-18/h4-16,26H,3,17H2,1-2H3.
What are the key properties of 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 484.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).