2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C21H13Cl2N5O — CID 11339207

IUPAC2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n(-c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nn12
InChIInChI=1S/C21H13Cl2N5O/c22-13-5-9-15(10-6-13)24-20-26-28-19(29)17-3-1-2-4-18(17)25-21(28)27(20)16-11-7-14(23)8-12-16/h1-12H,(H,24,26)
InChIKeySDGXRMVOTXSZPN-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.08
Rot. Bonds3

About 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 11339207) has the molecular formula C21H13Cl2N5O and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID11339207
Molecular FormulaC21H13Cl2N5O
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n(-c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nn12
InChIInChI=1S/C21H13Cl2N5O/c22-13-5-9-15(10-6-13)24-20-26-28-19(29)17-3-1-2-4-18(17)25-21(28)27(20)16-11-7-14(23)8-12-16/h1-12H,(H,24,26)
InChIKeySDGXRMVOTXSZPN-UHFFFAOYSA-N
XLogP5.08
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloroanilino)-3-(2-hydroxyethyl)quinazolin-4-one
CID 74766058
2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one
CID 11318793
2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one
CID 46933420
3-(4-chlorophenyl)-2-phenoxyquinazolin-4-one
CID 86039228
2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-phenylquinazolin-4-one
CID 42631932
2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one
CID 11165130
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 23854030
2-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 11361117
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
3-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one
CID 11120872
6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912955
6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912917

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 11339207) is 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n(-c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nn12.
What is the InChIKey of 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is SDGXRMVOTXSZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O/c22-13-5-9-15(10-6-13)24-20-26-28-19(29)17-3-1-2-4-18(17)25-21(28)27(20)16-11-7-14(23)8-12-16/h1-12H,(H,24,26).
What are the key properties of 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 422.28 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 11339207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).