N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide

C18H18BrN5O2 — CID 46366203

IUPACN-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
SMILESCc1cc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)ccc1Br
InChIInChI=1S/C18H18BrN5O2/c1-11-8-12(6-7-14(11)19)21-16(25)9-23-18(26)17-13-4-2-3-5-15(13)22-24(17)10-20-23/h6-8,10H,2-5,9H2,1H3,(H,21,25)
InChIKeyVMSPRGDYKXHDJQ-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.48
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide

N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide (PubChem CID 46366203) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
PubChem CID46366203
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
SMILESCc1cc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)ccc1Br
InChIInChI=1S/C18H18BrN5O2/c1-11-8-12(6-7-14(11)19)21-16(25)9-23-18(26)17-13-4-2-3-5-15(13)22-24(17)10-20-23/h6-8,10H,2-5,9H2,1H3,(H,21,25)
InChIKeyVMSPRGDYKXHDJQ-UHFFFAOYSA-N
XLogP2.48
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
CID 46366209
N-(2,5-dimethoxyphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
CID 27441053
N-[(4-chlorophenyl)methyl]-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide
CID 46366222
N-(4-methylphenyl)-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide
CID 91891611
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
N-(4-bromo-3-methylphenyl)-2-indazol-1-ylacetamide
CID 20885240
N-(4-bromo-3-methylphenyl)-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 46420592
N-(4-bromo-3-methylphenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2430343
N-(4-bromo-3-methylphenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051100
N-(4-bromo-3-methylphenyl)-2-(4-bromopyrazol-1-yl)acetamide
CID 47263148
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051666

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide (CID 46366203) is N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide is Cc1cc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide?
The InChIKey is VMSPRGDYKXHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-11-8-12(6-7-14(11)19)21-16(25)9-23-18(26)17-13-4-2-3-5-15(13)22-24(17)10-20-23/h6-8,10H,2-5,9H2,1H3,(H,21,25).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide?
N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide has a molecular weight of 416.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetamide is sourced from PubChem (CID 46366203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).