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

C21H21ClN6 — CID 121320655

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(-c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)nc1
InChIInChI=1S/C21H21ClN6/c1-13-9-10-16(23-11-13)17-18-19(25-20(24-17)21(2,3)4)28(27-26-18)12-14-7-5-6-8-15(14)22/h5-11H,12H2,1-4H3
InChIKeyFJXFFRLWPBLZQE-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.59
Rot. Bonds3

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

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine (PubChem CID 121320655) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
PubChem CID121320655
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(-c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)nc1
InChIInChI=1S/C21H21ClN6/c1-13-9-10-16(23-11-13)17-18-19(25-20(24-17)21(2,3)4)28(27-26-18)12-14-7-5-6-8-15(14)22/h5-11H,12H2,1-4H3
InChIKeyFJXFFRLWPBLZQE-UHFFFAOYSA-N
XLogP4.59
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine (CID 121320655) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine is Cc1ccc(-c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)nc1.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine?
The InChIKey is FJXFFRLWPBLZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-13-9-10-16(23-11-13)17-18-19(25-20(24-17)21(2,3)4)28(27-26-18)12-14-7-5-6-8-15(14)22/h5-11H,12H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine has a molecular weight of 392.89 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).