3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine

C16H14ClN7 — CID 2816565

IUPAC3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine
SMILESCc1cc(C)n(-c2ncnc3c2nnn3Cc2ccccc2Cl)n1
InChIInChI=1S/C16H14ClN7/c1-10-7-11(2)24(21-10)16-14-15(18-9-19-16)23(22-20-14)8-12-5-3-4-6-13(12)17/h3-7,9H,8H2,1-2H3
InChIKeyWDMYGPHLBYGPRO-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.73
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine

3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 2816565) has the molecular formula C16H14ClN7 and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID2816565
Molecular FormulaC16H14ClN7
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine
SMILESCc1cc(C)n(-c2ncnc3c2nnn3Cc2ccccc2Cl)n1
InChIInChI=1S/C16H14ClN7/c1-10-7-11(2)24(21-10)16-14-15(18-9-19-16)23(22-20-14)8-12-5-3-4-6-13(12)17/h3-7,9H,8H2,1-2H3
InChIKeyWDMYGPHLBYGPRO-UHFFFAOYSA-N
XLogP2.73
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine (CID 2816565) is 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine is Cc1cc(C)n(-c2ncnc3c2nnn3Cc2ccccc2Cl)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is WDMYGPHLBYGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7/c1-10-7-11(2)24(21-10)16-14-15(18-9-19-16)23(22-20-14)8-12-5-3-4-6-13(12)17/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine?
3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 339.79 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-7-(3,5-dimethylpyrazol-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 2816565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).