N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C24H17ClFN5O3S — CID 16506849

IUPACN-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(F)cc4Cl)nnc23)c1
InChIInChI=1S/C24H17ClFN5O3S/c1-34-16-6-4-5-15(12-16)30-22(33)17-7-2-3-8-20(17)31-23(30)28-29-24(31)35-13-21(32)27-19-10-9-14(26)11-18(19)25/h2-12H,13H2,1H3,(H,27,32)
InChIKeyYHQXKXQGLXVBGM-UHFFFAOYSA-N
MW509.95 g/mol
LogP4.57
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 16506849) has the molecular formula C24H17ClFN5O3S and a molecular weight of 509.95 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID16506849
Molecular FormulaC24H17ClFN5O3S
Molecular Weight509.95 g/mol
Exact Mass509.07
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(F)cc4Cl)nnc23)c1
InChIInChI=1S/C24H17ClFN5O3S/c1-34-16-6-4-5-15(12-16)30-22(33)17-7-2-3-8-20(17)31-23(30)28-29-24(31)35-13-21(32)27-19-10-9-14(26)11-18(19)25/h2-12H,13H2,1H3,(H,27,32)
InChIKeyYHQXKXQGLXVBGM-UHFFFAOYSA-N
XLogP4.57
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide with MolForge

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Related Compounds

1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506840
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
4-(3-methoxyphenyl)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47003758
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 41123337
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
CID 18774748
1-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506756
N-(3-chloro-4-methylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342609
1-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506787
N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700760
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 29312344

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 16506849) is N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(F)cc4Cl)nnc23)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is YHQXKXQGLXVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O3S/c1-34-16-6-4-5-15(12-16)30-22(33)17-7-2-3-8-20(17)31-23(30)28-29-24(31)35-13-21(32)27-19-10-9-14(26)11-18(19)25/h2-12H,13H2,1H3,(H,27,32).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 509.95 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 16506849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).