4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole

C13H21N3O — CID 95216677

IUPAC4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole
SMILESCCCOCCn1cc([C@@H]2CC=CCC2)nn1
InChIInChI=1S/C13H21N3O/c1-2-9-17-10-8-16-11-13(14-15-16)12-6-4-3-5-7-12/h3-4,11-12H,2,5-10H2,1H3/t12-/m1/s1
InChIKeyINKAMTUMOXBUPC-GFCCVEGCSA-N
MW235.33 g/mol
LogP2.53
Rot. Bonds6

About 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole

4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole (PubChem CID 95216677) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole.

Molecular Properties

Compound Name4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole
PubChem CID95216677
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole
SMILESCCCOCCn1cc([C@@H]2CC=CCC2)nn1
InChIInChI=1S/C13H21N3O/c1-2-9-17-10-8-16-11-13(14-15-16)12-6-4-3-5-7-12/h3-4,11-12H,2,5-10H2,1H3/t12-/m1/s1
InChIKeyINKAMTUMOXBUPC-GFCCVEGCSA-N
XLogP2.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole?
The IUPAC name of 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole (CID 95216677) is 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole.
What is the SMILES notation for 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole?
The canonical SMILES for 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole is CCCOCCn1cc([C@@H]2CC=CCC2)nn1.
What is the InChIKey of 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole?
The InChIKey is INKAMTUMOXBUPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-9-17-10-8-16-11-13(14-15-16)12-6-4-3-5-7-12/h3-4,11-12H,2,5-10H2,1H3/t12-/m1/s1.
What are the key properties of 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole?
4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole has a molecular weight of 235.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-cyclohex-3-en-1-yl]-1-(2-propoxyethyl)triazole is sourced from PubChem (CID 95216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).