1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

C15H25N3O2 — CID 131901552

IUPAC1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESCOCCc1nc(CC2C=CCC2)n(CC(C)(C)O)n1
InChIInChI=1S/C15H25N3O2/c1-15(2,19)11-18-14(10-12-6-4-5-7-12)16-13(17-18)8-9-20-3/h4,6,12,19H,5,7-11H2,1-3H3
InChIKeyMJIFFYYNLNCNAF-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.75
Rot. Bonds7

About 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (PubChem CID 131901552) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
PubChem CID131901552
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESCOCCc1nc(CC2C=CCC2)n(CC(C)(C)O)n1
InChIInChI=1S/C15H25N3O2/c1-15(2,19)11-18-14(10-12-6-4-5-7-12)16-13(17-18)8-9-20-3/h4,6,12,19H,5,7-11H2,1-3H3
InChIKeyMJIFFYYNLNCNAF-UHFFFAOYSA-N
XLogP1.75
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (CID 131901552) is 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is COCCc1nc(CC2C=CCC2)n(CC(C)(C)O)n1.
What is the InChIKey of 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is MJIFFYYNLNCNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-15(2,19)11-18-14(10-12-6-4-5-7-12)16-13(17-18)8-9-20-3/h4,6,12,19H,5,7-11H2,1-3H3.
What are the key properties of 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 279.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopent-2-en-1-ylmethyl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 131901552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).