5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine

C19H20ClN7 — CID 121320489

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C19H20ClN7/c1-19(2,3)18-22-15(14-9-10-21-26(14)4)16-17(23-18)27(25-24-16)11-12-7-5-6-8-13(12)20/h5-10H,11H2,1-4H3
InChIKeyUSZFHCXQJHHFIC-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.62
Rot. Bonds3

About 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine (PubChem CID 121320489) has the molecular formula C19H20ClN7 and a molecular weight of 381.87 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
PubChem CID121320489
Molecular FormulaC19H20ClN7
Molecular Weight381.87 g/mol
Exact Mass381.15
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C19H20ClN7/c1-19(2,3)18-22-15(14-9-10-21-26(14)4)16-17(23-18)27(25-24-16)11-12-7-5-6-8-13(12)20/h5-10H,11H2,1-4H3
InChIKeyUSZFHCXQJHHFIC-UHFFFAOYSA-N
XLogP3.62
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine (CID 121320489) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine is Cn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is USZFHCXQJHHFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7/c1-19(2,3)18-22-15(14-9-10-21-26(14)4)16-17(23-18)27(25-24-16)11-12-7-5-6-8-13(12)20/h5-10H,11H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 381.87 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).