3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C8H6ClN7OS — CID 80609361

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(Cc3nnc(Cl)s3)nnc21
InChIInChI=1S/C8H6ClN7OS/c1-15-6-4(2-10-15)7(17)16(14-12-6)3-5-11-13-8(9)18-5/h2H,3H2,1H3
InChIKeyANBBIOBWVSKGAG-UHFFFAOYSA-N
MW283.70 g/mol
LogP0.08
Rot. Bonds2

About 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 80609361) has the molecular formula C8H6ClN7OS and a molecular weight of 283.70 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID80609361
Molecular FormulaC8H6ClN7OS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(Cc3nnc(Cl)s3)nnc21
InChIInChI=1S/C8H6ClN7OS/c1-15-6-4(2-10-15)7(17)16(14-12-6)3-5-11-13-8(9)18-5/h2H,3H2,1H3
InChIKeyANBBIOBWVSKGAG-UHFFFAOYSA-N
XLogP0.08
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(6-chloropyridazin-3-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 104514014
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 80663299
3-[(2R)-2-aminopropyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103934867
3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 105343168
3-(3-ethylsulfanylpropyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103744176
3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107113919
3-[(3-amino-2-fluorophenyl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107347731
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 136513648
3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 136513674
1-methyl-3-[(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)methyl]quinoxalin-2-one
CID 136513647
3-(3-methoxy-2-oxopropyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107507832
3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 80664214

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 80609361) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(Cc3nnc(Cl)s3)nnc21.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is ANBBIOBWVSKGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN7OS/c1-15-6-4(2-10-15)7(17)16(14-12-6)3-5-11-13-8(9)18-5/h2H,3H2,1H3.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 283.70 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 80609361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).