4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine

C9H8ClN7 — CID 63220436

IUPAC4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(Cn3cncn3)nc21
InChIInChI=1S/C9H8ClN7/c1-16-9-6(2-12-16)8(10)14-7(15-9)3-17-5-11-4-13-17/h2,4-5H,3H2,1H3
InChIKeyHVSOCSIKIDZSSP-UHFFFAOYSA-N
MW249.66 g/mol
LogP0.66
Rot. Bonds2

About 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine

4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 63220436) has the molecular formula C9H8ClN7 and a molecular weight of 249.66 g/mol. Its IUPAC name is 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID63220436
Molecular FormulaC9H8ClN7
Molecular Weight249.66 g/mol
Exact Mass249.05
IUPAC Name4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(Cn3cncn3)nc21
InChIInChI=1S/C9H8ClN7/c1-16-9-6(2-12-16)8(10)14-7(15-9)3-17-5-11-4-13-17/h2,4-5H,3H2,1H3
InChIKeyHVSOCSIKIDZSSP-UHFFFAOYSA-N
XLogP0.66
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine (CID 63220436) is 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(Cn3cncn3)nc21.
What is the InChIKey of 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is HVSOCSIKIDZSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN7/c1-16-9-6(2-12-16)8(10)14-7(15-9)3-17-5-11-4-13-17/h2,4-5H,3H2,1H3.
What are the key properties of 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine?
4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 249.66 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-6-(1,2,4-triazol-1-ylmethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63220436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).