5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine

C18H26N8 — CID 165415159

IUPAC5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1ncc(C(C)C)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C18H26N8/c1-12(2)14-11-19-13(3)26-17(14)20-15(22-26)7-8-16-21-18(23-24(16)4)25-9-5-6-10-25/h11-12H,5-10H2,1-4H3
InChIKeyXTQROKDVJGBBJO-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.07
Rot. Bonds5

About 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine

5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 165415159) has the molecular formula C18H26N8 and a molecular weight of 354.46 g/mol. Its IUPAC name is 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID165415159
Molecular FormulaC18H26N8
Molecular Weight354.46 g/mol
Exact Mass354.23
IUPAC Name5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1ncc(C(C)C)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C18H26N8/c1-12(2)14-11-19-13(3)26-17(14)20-15(22-26)7-8-16-21-18(23-24(16)4)25-9-5-6-10-25/h11-12H,5-10H2,1-4H3
InChIKeyXTQROKDVJGBBJO-UHFFFAOYSA-N
XLogP2.07
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 165415159) is 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1ncc(C(C)C)c2nc(CCc3nc(N4CCCC4)nn3C)nn12.
What is the InChIKey of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is XTQROKDVJGBBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8/c1-12(2)14-11-19-13(3)26-17(14)20-15(22-26)7-8-16-21-18(23-24(16)4)25-9-5-6-10-25/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 354.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-propan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 165415159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).