[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine

C13H20N4 — CID 122659356

IUPAC[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)Cc1ncn[nH]1
InChIInChI=1S/C13H20N4/c1-2-9-3-10-5-13(7-14,11(10)4-9)6-12-15-8-16-17-12/h4,8,10-11H,2-3,5-7,14H2,1H3,(H,15,16,17)/t10-,11-,13-/m1/s1
InChIKeyHXTAPXIRKUVPRE-NQBHXWOUSA-N
MW232.33 g/mol
LogP1.67
Rot. Bonds4

About [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine

[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine (PubChem CID 122659356) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine.

Molecular Properties

Compound Name[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
PubChem CID122659356
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)Cc1ncn[nH]1
InChIInChI=1S/C13H20N4/c1-2-9-3-10-5-13(7-14,11(10)4-9)6-12-15-8-16-17-12/h4,8,10-11H,2-3,5-7,14H2,1H3,(H,15,16,17)/t10-,11-,13-/m1/s1
InChIKeyHXTAPXIRKUVPRE-NQBHXWOUSA-N
XLogP1.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The IUPAC name of [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine (CID 122659356) is [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine.
What is the SMILES notation for [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The canonical SMILES for [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine is CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)Cc1ncn[nH]1.
What is the InChIKey of [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The InChIKey is HXTAPXIRKUVPRE-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-9-3-10-5-13(7-14,11(10)4-9)6-12-15-8-16-17-12/h4,8,10-11H,2-3,5-7,14H2,1H3,(H,15,16,17)/t10-,11-,13-/m1/s1.
What are the key properties of [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine has a molecular weight of 232.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine is sourced from PubChem (CID 122659356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).