3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine

C10H11BrN8S — CID 133369430

IUPAC3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ncnc3c2c(Br)nn3C)n1N
InChIInChI=1S/C10H11BrN8S/c1-3-5-15-16-10(19(5)12)20-9-6-7(11)17-18(2)8(6)13-4-14-9/h4H,3,12H2,1-2H3
InChIKeyIVDFGLHPUIDWHU-UHFFFAOYSA-N
MW355.23 g/mol
LogP1.14
Rot. Bonds3

About 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine

3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 133369430) has the molecular formula C10H11BrN8S and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
PubChem CID133369430
Molecular FormulaC10H11BrN8S
Molecular Weight355.23 g/mol
Exact Mass354.00
IUPAC Name3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ncnc3c2c(Br)nn3C)n1N
InChIInChI=1S/C10H11BrN8S/c1-3-5-15-16-10(19(5)12)20-9-6-7(11)17-18(2)8(6)13-4-14-9/h4H,3,12H2,1-2H3
InChIKeyIVDFGLHPUIDWHU-UHFFFAOYSA-N
XLogP1.14
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine (CID 133369430) is 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine is CCc1nnc(Sc2ncnc3c2c(Br)nn3C)n1N.
What is the InChIKey of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is IVDFGLHPUIDWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN8S/c1-3-5-15-16-10(19(5)12)20-9-6-7(11)17-18(2)8(6)13-4-14-9/h4H,3,12H2,1-2H3.
What are the key properties of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 355.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).