3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane

C25H28N6O — CID 59472541

IUPAC3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
SMILESCOc1cc(-c2cn(C3CNCCC(c4ccccc4)C3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H28N6O/c1-18-15-30(17-27-18)24-9-8-21(13-25(24)32-2)23-16-31(29-28-23)22-12-20(10-11-26-14-22)19-6-4-3-5-7-19/h3-9,13,15-17,20,22,26H,10-12,14H2,1-2H3
InChIKeyGPSAJAXRBVKCNB-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.16
Rot. Bonds5

About 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane (PubChem CID 59472541) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane.

Molecular Properties

Compound Name3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
PubChem CID59472541
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
SMILESCOc1cc(-c2cn(C3CNCCC(c4ccccc4)C3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H28N6O/c1-18-15-30(17-27-18)24-9-8-21(13-25(24)32-2)23-16-31(29-28-23)22-12-20(10-11-26-14-22)19-6-4-3-5-7-19/h3-9,13,15-17,20,22,26H,10-12,14H2,1-2H3
InChIKeyGPSAJAXRBVKCNB-UHFFFAOYSA-N
XLogP4.16
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane?
The IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane (CID 59472541) is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane.
What is the SMILES notation for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane?
The canonical SMILES for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane is COc1cc(-c2cn(C3CNCCC(c4ccccc4)C3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane?
The InChIKey is GPSAJAXRBVKCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-18-15-30(17-27-18)24-9-8-21(13-25(24)32-2)23-16-31(29-28-23)22-12-20(10-11-26-14-22)19-6-4-3-5-7-19/h3-9,13,15-17,20,22,26H,10-12,14H2,1-2H3.
What are the key properties of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane?
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane has a molecular weight of 428.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane is sourced from PubChem (CID 59472541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).