3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C18H14BrN5OS — CID 102317693

IUPAC3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(CNc3ccc(Br)cc3)nn12
InChIInChI=1S/C18H14BrN5OS/c19-13-6-8-14(9-7-13)20-11-16-23-24-17(25)15(21-22-18(24)26-16)10-12-4-2-1-3-5-12/h1-9,20H,10-11H2
InChIKeyBNYRAYSNRYPFHR-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.51
Rot. Bonds5

About 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 102317693) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID102317693
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(CNc3ccc(Br)cc3)nn12
InChIInChI=1S/C18H14BrN5OS/c19-13-6-8-14(9-7-13)20-11-16-23-24-17(25)15(21-22-18(24)26-16)10-12-4-2-1-3-5-12/h1-9,20H,10-11H2
InChIKeyBNYRAYSNRYPFHR-UHFFFAOYSA-N
XLogP3.51
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354692
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 45135768
N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 4898446
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline
CID 110653370
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385567
7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 102317693) is 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(Cc2ccccc2)nnc2sc(CNc3ccc(Br)cc3)nn12.
What is the InChIKey of 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is BNYRAYSNRYPFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c19-13-6-8-14(9-7-13)20-11-16-23-24-17(25)15(21-22-18(24)26-16)10-12-4-2-1-3-5-12/h1-9,20H,10-11H2.
What are the key properties of 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 428.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 102317693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).