N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide

C15H22N4O — CID 118764894

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide
SMILESCC1(C)[C@H]2CC=C(CCNC(=O)Cn3ccnn3)[C@@H]1C2
InChIInChI=1S/C15H22N4O/c1-15(2)12-4-3-11(13(15)9-12)5-6-16-14(20)10-19-8-7-17-18-19/h3,7-8,12-13H,4-6,9-10H2,1-2H3,(H,16,20)/t12-,13-/m0/s1
InChIKeyBAPPWSFKSTXVRY-STQMWFEESA-N
MW274.37 g/mol
LogP1.78
Rot. Bonds5

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide (PubChem CID 118764894) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide
PubChem CID118764894
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide
SMILESCC1(C)[C@H]2CC=C(CCNC(=O)Cn3ccnn3)[C@@H]1C2
InChIInChI=1S/C15H22N4O/c1-15(2)12-4-3-11(13(15)9-12)5-6-16-14(20)10-19-8-7-17-18-19/h3,7-8,12-13H,4-6,9-10H2,1-2H3,(H,16,20)/t12-,13-/m0/s1
InChIKeyBAPPWSFKSTXVRY-STQMWFEESA-N
XLogP1.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide (CID 118764894) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide is CC1(C)[C@H]2CC=C(CCNC(=O)Cn3ccnn3)[C@@H]1C2.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide?
The InChIKey is BAPPWSFKSTXVRY-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(2)12-4-3-11(13(15)9-12)5-6-16-14(20)10-19-8-7-17-18-19/h3,7-8,12-13H,4-6,9-10H2,1-2H3,(H,16,20)/t12-,13-/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide has a molecular weight of 274.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 118764894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).