N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

C19H25N5O — CID 75397417

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CC2CCCCC21c1ccccc1
InChIInChI=1S/C19H25N5O/c1-2-23-14-21-22-17(23)12-20-18(25)24-13-16-10-6-7-11-19(16,24)15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H,20,25)
InChIKeyHPPKQFOGEZGRTG-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.91
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 75397417) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID75397417
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CC2CCCCC21c1ccccc1
InChIInChI=1S/C19H25N5O/c1-2-23-14-21-22-17(23)12-20-18(25)24-13-16-10-6-7-11-19(16,24)15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H,20,25)
InChIKeyHPPKQFOGEZGRTG-UHFFFAOYSA-N
XLogP2.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 75397417) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is CCn1cnnc1CNC(=O)N1CC2CCCCC21c1ccccc1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is HPPKQFOGEZGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-2-23-14-21-22-17(23)12-20-18(25)24-13-16-10-6-7-11-19(16,24)15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H,20,25).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 75397417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).