N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C22H15ClN6O2S — CID 2700760

IUPACN-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccnc1Cl
InChIInChI=1S/C22H15ClN6O2S/c23-19-16(10-6-12-24-19)25-18(30)13-32-22-27-26-21-28(14-7-2-1-3-8-14)20(31)15-9-4-5-11-17(15)29(21)22/h1-12H,13H2,(H,25,30)
InChIKeyZWBZCWHFYJQADS-UHFFFAOYSA-N
MW462.92 g/mol
LogP3.81
Rot. Bonds5

About N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2700760) has the molecular formula C22H15ClN6O2S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID2700760
Molecular FormulaC22H15ClN6O2S
Molecular Weight462.92 g/mol
Exact Mass462.07
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccnc1Cl
InChIInChI=1S/C22H15ClN6O2S/c23-19-16(10-6-12-24-19)25-18(30)13-32-22-27-26-21-28(14-7-2-1-3-8-14)20(31)15-9-4-5-11-17(15)29(21)22/h1-12H,13H2,(H,25,30)
InChIKeyZWBZCWHFYJQADS-UHFFFAOYSA-N
XLogP3.81
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342609
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
N-(4-tert-butylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342610
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2376612
N-(2-cyanophenyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3323703
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4025974
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2410386
N-(2-cyanoethyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7877654
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506849

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2700760) is N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is ZWBZCWHFYJQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2S/c23-19-16(10-6-12-24-19)25-18(30)13-32-22-27-26-21-28(14-7-2-1-3-8-14)20(31)15-9-4-5-11-17(15)29(21)22/h1-12H,13H2,(H,25,30).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 462.92 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2700760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).