2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium

C20H22N5O2S+ — CID 2101844

IUPAC2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC[NH2+]CCO)nnc23)c1
InChIInChI=1S/C20H21N5O2S/c1-14-5-4-6-15(13-14)24-18(27)16-7-2-3-8-17(16)25-19(24)22-23-20(25)28-12-10-21-9-11-26/h2-8,13,21,26H,9-12H2,1H3/p+1
InChIKeyHDCMGLMZXKWPPK-UHFFFAOYSA-O
MW396.50 g/mol
LogP0.99
Rot. Bonds7

About 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium

2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium (PubChem CID 2101844) has the molecular formula C20H22N5O2S+ and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium
PubChem CID2101844
Molecular FormulaC20H22N5O2S+
Molecular Weight396.50 g/mol
Exact Mass396.15
IUPAC Name2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC[NH2+]CCO)nnc23)c1
InChIInChI=1S/C20H21N5O2S/c1-14-5-4-6-15(13-14)24-18(27)16-7-2-3-8-17(16)25-19(24)22-23-20(25)28-12-10-21-9-11-26/h2-8,13,21,26H,9-12H2,1H3/p+1
InChIKeyHDCMGLMZXKWPPK-UHFFFAOYSA-O
XLogP0.99
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2115494
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 43075240
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2551317
4-(3-methoxyphenyl)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47003758
1-ethylsulfanyl-4-(2-methoxy-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804883
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
1-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506787
1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506840
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium?
The IUPAC name of 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium (CID 2101844) is 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium is Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC[NH2+]CCO)nnc23)c1.
What is the InChIKey of 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium?
The InChIKey is HDCMGLMZXKWPPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O2S/c1-14-5-4-6-15(13-14)24-18(27)16-7-2-3-8-17(16)25-19(24)22-23-20(25)28-12-10-21-9-11-26/h2-8,13,21,26H,9-12H2,1H3/p+1.
What are the key properties of 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium?
2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium has a molecular weight of 396.50 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium is sourced from PubChem (CID 2101844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).