N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

C14H20N8S — CID 72933192

IUPACN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1c(C)nnc1SCCNc1nc(C)nc2c1cnn2C
InChIInChI=1S/C14H20N8S/c1-5-22-10(3)19-20-14(22)23-7-6-15-12-11-8-16-21(4)13(11)18-9(2)17-12/h8H,5-7H2,1-4H3,(H,15,17,18)
InChIKeyPENFWHJLKONKCS-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.80
Rot. Bonds6

About N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72933192) has the molecular formula C14H20N8S and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72933192
Molecular FormulaC14H20N8S
Molecular Weight332.44 g/mol
Exact Mass332.15
IUPAC NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1c(C)nnc1SCCNc1nc(C)nc2c1cnn2C
InChIInChI=1S/C14H20N8S/c1-5-22-10(3)19-20-14(22)23-7-6-15-12-11-8-16-21(4)13(11)18-9(2)17-12/h8H,5-7H2,1-4H3,(H,15,17,18)
InChIKeyPENFWHJLKONKCS-UHFFFAOYSA-N
XLogP1.80
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72933192) is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is CCn1c(C)nnc1SCCNc1nc(C)nc2c1cnn2C.
What is the InChIKey of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PENFWHJLKONKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8S/c1-5-22-10(3)19-20-14(22)23-7-6-15-12-11-8-16-21(4)13(11)18-9(2)17-12/h8H,5-7H2,1-4H3,(H,15,17,18).
What are the key properties of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 332.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72933192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).