N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

C21H20FN5OS — CID 53082776

IUPACN-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CSc1nc2ccccc2n2c(C(C)C)nnc12
InChIInChI=1S/C21H20FN5OS/c1-12(2)19-25-26-20-21(24-15-6-4-5-7-17(15)27(19)20)29-11-18(28)23-16-10-14(22)9-8-13(16)3/h4-10,12H,11H2,1-3H3,(H,23,28)
InChIKeyZFUIEEQUPUXYLU-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.58
Rot. Bonds5

About N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53082776) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
PubChem CID53082776
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CSc1nc2ccccc2n2c(C(C)C)nnc12
InChIInChI=1S/C21H20FN5OS/c1-12(2)19-25-26-20-21(24-15-6-4-5-7-17(15)27(19)20)29-11-18(28)23-16-10-14(22)9-8-13(16)3/h4-10,12H,11H2,1-3H3,(H,23,28)
InChIKeyZFUIEEQUPUXYLU-UHFFFAOYSA-N
XLogP4.58
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082831
N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082756
N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028769
N-[(2R)-butan-2-yl]-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 95071980
N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53082869
N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082823
N-(5-fluoro-2-methylphenyl)-2-phenylsulfanylacetamide
CID 2501507
N-(2,4-dimethoxyphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082670
N-butan-2-yl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082699
N-(2-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082809
N-(2-ethoxyphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53028785
N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124552222

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53082776) is N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is Cc1ccc(F)cc1NC(=O)CSc1nc2ccccc2n2c(C(C)C)nnc12.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The InChIKey is ZFUIEEQUPUXYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-12(2)19-25-26-20-21(24-15-6-4-5-7-17(15)27(19)20)29-11-18(28)23-16-10-14(22)9-8-13(16)3/h4-10,12H,11H2,1-3H3,(H,23,28).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53082776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).