5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine

C17H22N8 — CID 90032734

IUPAC5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1nc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc2c1C
InChIInChI=1S/C17H22N8/c1-11-12(2)18-13(3)25-16(11)19-14(21-25)7-8-15-20-17(22-23(15)4)24-9-5-6-10-24/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyLQQBXTZRPYZYJF-BQYQJAHWSA-N
MW338.42 g/mol
LogP1.95
Rot. Bonds3

About 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine

5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 90032734) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID90032734
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1nc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc2c1C
InChIInChI=1S/C17H22N8/c1-11-12(2)18-13(3)25-16(11)19-14(21-25)7-8-15-20-17(22-23(15)4)24-9-5-6-10-24/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyLQQBXTZRPYZYJF-BQYQJAHWSA-N
XLogP1.95
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine (CID 90032734) is 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1nc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc2c1C.
What is the InChIKey of 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is LQQBXTZRPYZYJF-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N8/c1-11-12(2)18-13(3)25-16(11)19-14(21-25)7-8-15-20-17(22-23(15)4)24-9-5-6-10-24/h7-8H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 338.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 90032734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).