1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane

C18H20N6 — CID 1266902

IUPAC1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane
SMILESc1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C18H20N6/c1-2-7-12-23(11-6-1)17-20-16(15-8-4-3-5-9-15)21-18(22-17)24-13-10-19-14-24/h3-5,8-10,13-14H,1-2,6-7,11-12H2
InChIKeyRJQSGWMTLGPQKK-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.10
Rot. Bonds3

About 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane

1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane (PubChem CID 1266902) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane
PubChem CID1266902
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane
SMILESc1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C18H20N6/c1-2-7-12-23(11-6-1)17-20-16(15-8-4-3-5-9-15)21-18(22-17)24-13-10-19-14-24/h3-5,8-10,13-14H,1-2,6-7,11-12H2
InChIKeyRJQSGWMTLGPQKK-UHFFFAOYSA-N
XLogP3.10
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane?
The IUPAC name of 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane (CID 1266902) is 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane.
What is the SMILES notation for 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane?
The canonical SMILES for 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane is c1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1.
What is the InChIKey of 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane?
The InChIKey is RJQSGWMTLGPQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-2-7-12-23(11-6-1)17-20-16(15-8-4-3-5-9-15)21-18(22-17)24-13-10-19-14-24/h3-5,8-10,13-14H,1-2,6-7,11-12H2.
What are the key properties of 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane?
1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane has a molecular weight of 320.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-yl-6-phenyl-1,3,5-triazin-2-yl)azepane is sourced from PubChem (CID 1266902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).