1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole

C20H29N3O — CID 70459117

IUPAC1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole
SMILESCc1ccccc1CCCCCOC(=Cn1cncn1)C(C)(C)C
InChIInChI=1S/C20H29N3O/c1-17-10-7-8-12-18(17)11-6-5-9-13-24-19(20(2,3)4)14-23-16-21-15-22-23/h7-8,10,12,14-16H,5-6,9,11,13H2,1-4H3
InChIKeyHZMXOAPLBUZPFH-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.86
Rot. Bonds8

About 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole

1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole (PubChem CID 70459117) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole
PubChem CID70459117
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole
SMILESCc1ccccc1CCCCCOC(=Cn1cncn1)C(C)(C)C
InChIInChI=1S/C20H29N3O/c1-17-10-7-8-12-18(17)11-6-5-9-13-24-19(20(2,3)4)14-23-16-21-15-22-23/h7-8,10,12,14-16H,5-6,9,11,13H2,1-4H3
InChIKeyHZMXOAPLBUZPFH-UHFFFAOYSA-N
XLogP4.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole?
The IUPAC name of 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole (CID 70459117) is 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole is Cc1ccccc1CCCCCOC(=Cn1cncn1)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole?
The InChIKey is HZMXOAPLBUZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-17-10-7-8-12-18(17)11-6-5-9-13-24-19(20(2,3)4)14-23-16-21-15-22-23/h7-8,10,12,14-16H,5-6,9,11,13H2,1-4H3.
What are the key properties of 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole?
1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole has a molecular weight of 327.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[5-(2-methylphenyl)pentoxy]but-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 70459117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).