(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C22H16ClN5O3S — CID 27779832

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C22H16ClN5O3S/c1-12-18(32-19(24-12)13-6-5-7-14(23)10-13)21(30)31-11-17-25-26-22-27(2)20(29)15-8-3-4-9-16(15)28(17)22/h3-10H,11H2,1-2H3
InChIKeyFHSZHICALDHOQR-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.02
Rot. Bonds4

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 27779832) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID27779832
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C22H16ClN5O3S/c1-12-18(32-19(24-12)13-6-5-7-14(23)10-13)21(30)31-11-17-25-26-22-27(2)20(29)15-8-3-4-9-16(15)28(17)22/h3-10H,11H2,1-2H3
InChIKeyFHSZHICALDHOQR-UHFFFAOYSA-N
XLogP4.02
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.02
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-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 27779832) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FHSZHICALDHOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-12-18(32-19(24-12)13-6-5-7-14(23)10-13)21(30)31-11-17-25-26-22-27(2)20(29)15-8-3-4-9-16(15)28(17)22/h3-10H,11H2,1-2H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 465.92 g/mol, XLogP of 4.02, 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-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 27779832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).