2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C20H17N5O2S — CID 47091823

IUPAC2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c3nc(=O)c(C)nn23)c1
InChIInChI=1S/C20H17N5O2S/c1-12-6-5-7-14(10-12)21-17(26)11-28-20-22-16-9-4-3-8-15(16)18-23-19(27)13(2)24-25(18)20/h3-10H,11H2,1-2H3,(H,21,26)
InChIKeyKHSUVHMDJMCKRO-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.99
Rot. Bonds4

About 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 47091823) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID47091823
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c3nc(=O)c(C)nn23)c1
InChIInChI=1S/C20H17N5O2S/c1-12-6-5-7-14(10-12)21-17(26)11-28-20-22-16-9-4-3-8-15(16)18-23-19(27)13(2)24-25(18)20/h3-10H,11H2,1-2H3,(H,21,26)
InChIKeyKHSUVHMDJMCKRO-UHFFFAOYSA-N
XLogP2.99
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 47087495
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822
2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3511067
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50755280
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-(2-methyl-6-propan-2-ylphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 46683994

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 47091823) is 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3ccccc3c3nc(=O)c(C)nn23)c1.
What is the InChIKey of 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is KHSUVHMDJMCKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-12-6-5-7-14(10-12)21-17(26)11-28-20-22-16-9-4-3-8-15(16)18-23-19(27)13(2)24-25(18)20/h3-10H,11H2,1-2H3,(H,21,26).
What are the key properties of 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 391.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 47091823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).