(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate

C19H15ClN4O5S — CID 30022480

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)nnc12
InChIInChI=1S/C19H15ClN4O5S/c1-23-17(25)12-5-3-4-6-15(12)24-16(21-22-19(23)24)10-29-18(26)13-9-11(30(2,27)28)7-8-14(13)20/h3-9H,10H2,1-2H3
InChIKeyHKXKKCNPDYWBFM-UHFFFAOYSA-N
MW446.87 g/mol
LogP2.00
Rot. Bonds4

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 30022480) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID30022480
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)nnc12
InChIInChI=1S/C19H15ClN4O5S/c1-23-17(25)12-5-3-4-6-15(12)24-16(21-22-19(23)24)10-29-18(26)13-9-11(30(2,27)28)7-8-14(13)20/h3-9H,10H2,1-2H3
InChIKeyHKXKKCNPDYWBFM-UHFFFAOYSA-N
XLogP2.00
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 30022480) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate is Cn1c(=O)c2ccccc2n2c(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is HKXKKCNPDYWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c1-23-17(25)12-5-3-4-6-15(12)24-16(21-22-19(23)24)10-29-18(26)13-9-11(30(2,27)28)7-8-14(13)20/h3-9H,10H2,1-2H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 446.87 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 30022480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).