N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

C16H19N5OS — CID 53028750

IUPACN-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2n2c(C)nnc12
InChIInChI=1S/C16H19N5OS/c1-3-4-9-17-14(22)10-23-16-15-20-19-11(2)21(15)13-8-6-5-7-12(13)18-16/h5-8H,3-4,9-10H2,1-2H3,(H,17,22)
InChIKeyNHEUZPVKNDXMNS-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.59
Rot. Bonds6

About N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53028750) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
PubChem CID53028750
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2n2c(C)nnc12
InChIInChI=1S/C16H19N5OS/c1-3-4-9-17-14(22)10-23-16-15-20-19-11(2)21(15)13-8-6-5-7-12(13)18-16/h5-8H,3-4,9-10H2,1-2H3,(H,17,22)
InChIKeyNHEUZPVKNDXMNS-UHFFFAOYSA-N
XLogP2.59
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082699
N-(furan-2-ylmethyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082694
N-(4-acetylphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53043286
N-(4-cyanophenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082662
N-(2,4-dimethoxyphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082670
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-butyl-2-quinazolin-4-ylsulfanylacetamide
CID 2696151
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
N-butyl-2-phthalazin-1-ylsulfanylacetamide
CID 47154236
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-pentylacetamide
CID 33247965
1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
CID 142746083
N-(2-ethoxyphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53028785

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53028750) is N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nc2ccccc2n2c(C)nnc12.
What is the InChIKey of N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The InChIKey is NHEUZPVKNDXMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-3-4-9-17-14(22)10-23-16-15-20-19-11(2)21(15)13-8-6-5-7-12(13)18-16/h5-8H,3-4,9-10H2,1-2H3,(H,17,22).
What are the key properties of N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 329.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53028750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).