5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine

C11H14F3N5 — CID 141366520

IUPAC5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1ncc2nn(CCC(F)(F)F)nc2n1
InChIInChI=1S/C11H14F3N5/c1-10(2,3)9-15-6-7-8(16-9)18-19(17-7)5-4-11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyJSZLFRJZWSCGHK-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.47
Rot. Bonds2

About 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine

5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine (PubChem CID 141366520) has the molecular formula C11H14F3N5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine
PubChem CID141366520
Molecular FormulaC11H14F3N5
Molecular Weight273.26 g/mol
Exact Mass273.12
IUPAC Name5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1ncc2nn(CCC(F)(F)F)nc2n1
InChIInChI=1S/C11H14F3N5/c1-10(2,3)9-15-6-7-8(16-9)18-19(17-7)5-4-11(12,13)14/h6H,4-5H2,1-3H3
InChIKeyJSZLFRJZWSCGHK-UHFFFAOYSA-N
XLogP2.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
Triazolopyrimidine
CID 64962
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
1-methyl-1H-pyrazolo(3,4-b)pyrazine
CID 59421494
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(3-methyl-3H-[1,2,3]triazol-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468857
9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine
CID 162669140
N,N-dimethylpyrazolo[1,5-a]pyrimidin-3-amine
CID 91447993
3-N,3-N,5-N,5-N-tetramethylpyrazolo[1,5-a]pyrimidine-3,5-diamine
CID 176142004
1,5,6-trimethyl-1H-pyrazolo[3,4-b]pyrazine
CID 301595
1H-1,2,3-Triazolo[4,5-d]pyrimidin-5-amine
CID 585734
2,7,8-Trimethyl-7H-purine
CID 10844724

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine (CID 141366520) is 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1ncc2nn(CCC(F)(F)F)nc2n1.
What is the InChIKey of 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine?
The InChIKey is JSZLFRJZWSCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5/c1-10(2,3)9-15-6-7-8(16-9)18-19(17-7)5-4-11(12,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine has a molecular weight of 273.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 141366520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).