[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C26H30N4O — CID 42692766

IUPAC[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cccc(-n2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)nc2-c2ccccc2)c1
InChIInChI=1S/C26H30N4O/c1-18-9-8-12-20(13-18)30-23(19-10-6-5-7-11-19)27-22(28-30)24(31)29-17-26(4)15-21(29)14-25(2,3)16-26/h5-13,21H,14-17H2,1-4H3
InChIKeyAJGPLTBGZXIVEJ-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.28
Rot. Bonds3

About [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 42692766) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID42692766
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cccc(-n2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)nc2-c2ccccc2)c1
InChIInChI=1S/C26H30N4O/c1-18-9-8-12-20(13-18)30-23(19-10-6-5-7-11-19)27-22(28-30)24(31)29-17-26(4)15-21(29)14-25(2,3)16-26/h5-13,21H,14-17H2,1-4H3
InChIKeyAJGPLTBGZXIVEJ-UHFFFAOYSA-N
XLogP5.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 42692766) is [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1cccc(-n2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)nc2-c2ccccc2)c1.
What is the InChIKey of [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is AJGPLTBGZXIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-18-9-8-12-20(13-18)30-23(19-10-6-5-7-11-19)27-22(28-30)24(31)29-17-26(4)15-21(29)14-25(2,3)16-26/h5-13,21H,14-17H2,1-4H3.
What are the key properties of [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 414.55 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 42692766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).