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

C16H22N8 — CID 72704536

IUPAC5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc2n1
InChIInChI=1S/C16H22N8/c1-11-10-12(2)24-15(17-11)18-13(20-24)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-9H2,1-3H3
InChIKeyXZEJYGCCFNTYOF-UHFFFAOYSA-N
MW326.41 g/mol
LogP1.26
Rot. Bonds4

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

5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 72704536) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID72704536
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc2n1
InChIInChI=1S/C16H22N8/c1-11-10-12(2)24-15(17-11)18-13(20-24)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-9H2,1-3H3
InChIKeyXZEJYGCCFNTYOF-UHFFFAOYSA-N
XLogP1.26
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 72704536) is 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-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-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XZEJYGCCFNTYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8/c1-11-10-12(2)24-15(17-11)18-13(20-24)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-9H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 326.41 g/mol, XLogP of 1.26, 4 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-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 72704536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).