3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole

C13H23N3O — CID 62717351

IUPAC3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole
SMILESCCCOCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C13H23N3O/c1-2-9-17-10-8-12-14-13(16-15-12)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,14,15,16)
InChIKeyOFJFMFGUWNMUBN-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.82
Rot. Bonds6

About 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole

3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole (PubChem CID 62717351) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole
PubChem CID62717351
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole
SMILESCCCOCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C13H23N3O/c1-2-9-17-10-8-12-14-13(16-15-12)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,14,15,16)
InChIKeyOFJFMFGUWNMUBN-UHFFFAOYSA-N
XLogP2.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole (CID 62717351) is 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole is CCCOCCc1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole?
The InChIKey is OFJFMFGUWNMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-2-9-17-10-8-12-14-13(16-15-12)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,14,15,16).
What are the key properties of 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole?
3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole has a molecular weight of 237.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 62717351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).