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

C17H24N8 — CID 72704321

IUPAC2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCn1nc(N2CCCC2)nc1CCc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H24N8/c1-4-24-15(20-17(22-24)23-9-5-6-10-23)8-7-14-19-16-18-12(2)11-13(3)25(16)21-14/h11H,4-10H2,1-3H3
InChIKeyPMBGMVPUTULOGP-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.74
Rot. Bonds5

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

2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 72704321) has the molecular formula C17H24N8 and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID72704321
Molecular FormulaC17H24N8
Molecular Weight340.44 g/mol
Exact Mass340.21
IUPAC Name2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCn1nc(N2CCCC2)nc1CCc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H24N8/c1-4-24-15(20-17(22-24)23-9-5-6-10-23)8-7-14-19-16-18-12(2)11-13(3)25(16)21-14/h11H,4-10H2,1-3H3
InChIKeyPMBGMVPUTULOGP-UHFFFAOYSA-N
XLogP1.74
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 72704321) is 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCn1nc(N2CCCC2)nc1CCc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PMBGMVPUTULOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8/c1-4-24-15(20-17(22-24)23-9-5-6-10-23)8-7-14-19-16-18-12(2)11-13(3)25(16)21-14/h11H,4-10H2,1-3H3.
What are the key properties of 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 340.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 72704321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).