1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine

C17H17N7O — CID 75470436

IUPAC1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)n1ncc2c(Oc3ccc(-n4cncn4)cc3)ncnc21
InChIInChI=1S/C17H17N7O/c1-17(2,3)24-15-14(8-21-24)16(20-10-19-15)25-13-6-4-12(5-7-13)23-11-18-9-22-23/h4-11H,1-3H3
InChIKeyZKIHKYXEFJBUJS-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.95
Rot. Bonds3

About 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine

1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine (PubChem CID 75470436) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine
PubChem CID75470436
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)n1ncc2c(Oc3ccc(-n4cncn4)cc3)ncnc21
InChIInChI=1S/C17H17N7O/c1-17(2,3)24-15-14(8-21-24)16(20-10-19-15)25-13-6-4-12(5-7-13)23-11-18-9-22-23/h4-11H,1-3H3
InChIKeyZKIHKYXEFJBUJS-UHFFFAOYSA-N
XLogP2.95
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine (CID 75470436) is 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine is CC(C)(C)n1ncc2c(Oc3ccc(-n4cncn4)cc3)ncnc21.
What is the InChIKey of 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine?
The InChIKey is ZKIHKYXEFJBUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-17(2,3)24-15-14(8-21-24)16(20-10-19-15)25-13-6-4-12(5-7-13)23-11-18-9-22-23/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine?
1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine has a molecular weight of 335.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 75470436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).