N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine

C15H13ClN8 — CID 167783864

IUPACN-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCn1ncc2ncnc(NCc3cn(-c4ccccc4Cl)nn3)c21
InChIInChI=1S/C15H13ClN8/c1-23-14-12(7-20-23)18-9-19-15(14)17-6-10-8-24(22-21-10)13-5-3-2-4-11(13)16/h2-5,7-9H,6H2,1H3,(H,17,18,19)
InChIKeyXIGXDCUOIUAECV-UHFFFAOYSA-N
MW340.78 g/mol
LogP2.21
Rot. Bonds4

About N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine

N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 167783864) has the molecular formula C15H13ClN8 and a molecular weight of 340.78 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID167783864
Molecular FormulaC15H13ClN8
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC NameN-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCn1ncc2ncnc(NCc3cn(-c4ccccc4Cl)nn3)c21
InChIInChI=1S/C15H13ClN8/c1-23-14-12(7-20-23)18-9-19-15(14)17-6-10-8-24(22-21-10)13-5-3-2-4-11(13)16/h2-5,7-9H,6H2,1H3,(H,17,18,19)
InChIKeyXIGXDCUOIUAECV-UHFFFAOYSA-N
XLogP2.21
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine (CID 167783864) is N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine is Cn1ncc2ncnc(NCc3cn(-c4ccccc4Cl)nn3)c21.
What is the InChIKey of N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is XIGXDCUOIUAECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN8/c1-23-14-12(7-20-23)18-9-19-15(14)17-6-10-8-24(22-21-10)13-5-3-2-4-11(13)16/h2-5,7-9H,6H2,1H3,(H,17,18,19).
What are the key properties of N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 340.78 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 167783864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).