4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H21N5O3S — CID 25349318

IUPAC4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CNc3cc(S(C)(=O)=O)ccc3C)nnc12
InChIInChI=1S/C20H21N5O3S/c1-4-24-19(26)15-7-5-6-8-17(15)25-18(22-23-20(24)25)12-21-16-11-14(29(3,27)28)10-9-13(16)2/h5-11,21H,4,12H2,1-3H3
InChIKeyZCYYPZCJVBBPOJ-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.39
Rot. Bonds5

About 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 25349318) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID25349318
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CNc3cc(S(C)(=O)=O)ccc3C)nnc12
InChIInChI=1S/C20H21N5O3S/c1-4-24-19(26)15-7-5-6-8-17(15)25-18(22-23-20(24)25)12-21-16-11-14(29(3,27)28)10-9-13(16)2/h5-11,21H,4,12H2,1-3H3
InChIKeyZCYYPZCJVBBPOJ-UHFFFAOYSA-N
XLogP2.39
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 25349318) is 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CNc3cc(S(C)(=O)=O)ccc3C)nnc12.
What is the InChIKey of 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZCYYPZCJVBBPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-4-24-19(26)15-7-5-6-8-17(15)25-18(22-23-20(24)25)12-21-16-11-14(29(3,27)28)10-9-13(16)2/h5-11,21H,4,12H2,1-3H3.
What are the key properties of 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 411.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 25349318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).