5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C17H21F3N8 — CID 72704535

IUPAC5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3CC(F)(F)F)nc2n1
InChIInChI=1S/C17H21F3N8/c1-11-9-12(2)28-15(21-11)22-13(24-28)5-6-14-23-16(26-7-3-4-8-26)25-27(14)10-17(18,19)20/h9H,3-8,10H2,1-2H3
InChIKeyYRKKSQGTYKJALL-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.28
Rot. Bonds5

About 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 72704535) has the molecular formula C17H21F3N8 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID72704535
Molecular FormulaC17H21F3N8
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3CC(F)(F)F)nc2n1
InChIInChI=1S/C17H21F3N8/c1-11-9-12(2)28-15(21-11)22-13(24-28)5-6-14-23-16(26-7-3-4-8-26)25-27(14)10-17(18,19)20/h9H,3-8,10H2,1-2H3
InChIKeyYRKKSQGTYKJALL-UHFFFAOYSA-N
XLogP2.28
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 72704535) is 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3CC(F)(F)F)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YRKKSQGTYKJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N8/c1-11-9-12(2)28-15(21-11)22-13(24-28)5-6-14-23-16(26-7-3-4-8-26)25-27(14)10-17(18,19)20/h9H,3-8,10H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 394.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[2-[5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 72704535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).