7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C19H23N5 — CID 23608612

IUPAC7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCCCC2)n2nc(-c3ccccc3C)nc2n1
InChIInChI=1S/C19H23N5/c1-14-9-5-6-10-16(14)18-21-19-20-15(2)13-17(24(19)22-18)23-11-7-3-4-8-12-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyQZFVBJHWGWTSQL-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.79
Rot. Bonds2

About 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 23608612) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID23608612
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCCCC2)n2nc(-c3ccccc3C)nc2n1
InChIInChI=1S/C19H23N5/c1-14-9-5-6-10-16(14)18-21-19-20-15(2)13-17(24(19)22-18)23-11-7-3-4-8-12-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyQZFVBJHWGWTSQL-UHFFFAOYSA-N
XLogP3.79
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 23608612) is 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCCCCC2)n2nc(-c3ccccc3C)nc2n1.
What is the InChIKey of 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QZFVBJHWGWTSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-14-9-5-6-10-16(14)18-21-19-20-15(2)13-17(24(19)22-18)23-11-7-3-4-8-12-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 321.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 23608612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).