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

C19H21N7 — CID 121320519

IUPAC3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C19H21N7/c1-19(2,3)18-21-15(14-10-11-20-25(14)4)16-17(22-18)26(24-23-16)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyCIIVQJSWIROOOQ-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.97
Rot. Bonds3

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

3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine (PubChem CID 121320519) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
PubChem CID121320519
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
SMILESCn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C19H21N7/c1-19(2,3)18-21-15(14-10-11-20-25(14)4)16-17(22-18)26(24-23-16)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyCIIVQJSWIROOOQ-UHFFFAOYSA-N
XLogP2.97
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 121320506
7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
CID 121320473
5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320493
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
CID 121320655
1-benzyl-3-(2-methylpyrazol-3-yl)pyrazol-4-amine
CID 106758588
3-benzyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228282
3-benzyl-5-chlorotriazolo[4,5-d]pyrimidin-7-amine
CID 124908742
4-[amino-[(2-chlorophenyl)methyl]amino]-2-tert-butyl-6-(2-methylpyrazol-3-yl)pyrimidin-5-amine
CID 137382596
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185
3-benzyl-5-methyl-N-prop-2-ynyltriazolo[4,5-d]pyrimidin-7-amine
CID 43817718

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine (CID 121320519) is 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine is Cn1nccc1-c1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is CIIVQJSWIROOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7/c1-19(2,3)18-21-15(14-10-11-20-25(14)4)16-17(22-18)26(24-23-16)12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3.
What are the key properties of 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine?
3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 347.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).