2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide

C19H16ClN5O4 — CID 53020196

IUPAC2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2nc3c4ccc(Cl)cc4ncn3c2=O)c1
InChIInChI=1S/C19H16ClN5O4/c1-28-12-4-6-16(29-2)15(8-12)22-17(26)9-25-19(27)24-10-21-14-7-11(20)3-5-13(14)18(24)23-25/h3-8,10H,9H2,1-2H3,(H,22,26)
InChIKeyDIMPCWRKTWAPMT-UHFFFAOYSA-N
MW413.82 g/mol
LogP2.35
Rot. Bonds5

About 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide

2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 53020196) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID53020196
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2nc3c4ccc(Cl)cc4ncn3c2=O)c1
InChIInChI=1S/C19H16ClN5O4/c1-28-12-4-6-16(29-2)15(8-12)22-17(26)9-25-19(27)24-10-21-14-7-11(20)3-5-13(14)18(24)23-25/h3-8,10H,9H2,1-2H3,(H,22,26)
InChIKeyDIMPCWRKTWAPMT-UHFFFAOYSA-N
XLogP2.35
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 53020197
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(9-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020114
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-propylacetamide
CID 16669390
N-(2,4-dimethoxyphenyl)-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020224
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020139
N-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
N-(2,5-dimethoxyphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 45498923
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 5064821
N-(2,5-dimethoxyphenyl)-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 90542351
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363607
2-(9-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-chlorophenyl)acetamide
CID 53020107
N-(2-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50826341

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide (CID 53020196) is 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)Cn2nc3c4ccc(Cl)cc4ncn3c2=O)c1.
What is the InChIKey of 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is DIMPCWRKTWAPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c1-28-12-4-6-16(29-2)15(8-12)22-17(26)9-25-19(27)24-10-21-14-7-11(20)3-5-13(14)18(24)23-25/h3-8,10H,9H2,1-2H3,(H,22,26).
What are the key properties of 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide?
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 413.82 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53020196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).