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

C12H9BrN8OS — CID 133374350

IUPAC3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESCn1nc(Br)c2c(Sc3nnc(-c4ccco4)n3N)ncnc21
InChIInChI=1S/C12H9BrN8OS/c1-20-10-7(8(13)19-20)11(16-5-15-10)23-12-18-17-9(21(12)14)6-3-2-4-22-6/h2-5H,14H2,1H3
InChIKeyMQJPPAUHAZCYQE-UHFFFAOYSA-N
MW393.23 g/mol
LogP1.84
Rot. Bonds3

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

3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 133374350) has the molecular formula C12H9BrN8OS and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID133374350
Molecular FormulaC12H9BrN8OS
Molecular Weight393.23 g/mol
Exact Mass391.98
IUPAC Name3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESCn1nc(Br)c2c(Sc3nnc(-c4ccco4)n3N)ncnc21
InChIInChI=1S/C12H9BrN8OS/c1-20-10-7(8(13)19-20)11(16-5-15-10)23-12-18-17-9(21(12)14)6-3-2-4-22-6/h2-5H,14H2,1H3
InChIKeyMQJPPAUHAZCYQE-UHFFFAOYSA-N
XLogP1.84
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 133369430
3-(furan-2-yl)-5-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-4-amine
CID 133374328
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 17421443
3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133374365
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 8581500
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
3-(furan-2-yl)-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,2,4-triazol-4-amine
CID 133389082
3-(furan-2-yl)-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-1,2,4-triazol-4-amine
CID 133374371
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 133374350) is 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-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-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine is Cn1nc(Br)c2c(Sc3nnc(-c4ccco4)n3N)ncnc21.
What is the InChIKey of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is MQJPPAUHAZCYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN8OS/c1-20-10-7(8(13)19-20)11(16-5-15-10)23-12-18-17-9(21(12)14)6-3-2-4-22-6/h2-5H,14H2,1H3.
What are the key properties of 3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 393.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 10 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-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133374350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).