1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole

C18H24ClN3O2 — CID 70524751

IUPAC1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
SMILESC=C(CC)OC(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C18H24ClN3O2/c1-6-13(2)23-16(18(3,4)5)17(22-12-20-11-21-22)24-15-9-7-14(19)8-10-15/h7-12,16-17H,2,6H2,1,3-5H3
InChIKeyRXAUCSDSZODCLS-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.86
Rot. Bonds7

About 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole

1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole (PubChem CID 70524751) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
PubChem CID70524751
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
SMILESC=C(CC)OC(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C18H24ClN3O2/c1-6-13(2)23-16(18(3,4)5)17(22-12-20-11-21-22)24-15-9-7-14(19)8-10-15/h7-12,16-17H,2,6H2,1,3-5H3
InChIKeyRXAUCSDSZODCLS-UHFFFAOYSA-N
XLogP4.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole (CID 70524751) is 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole is C=C(CC)OC(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C.
What is the InChIKey of 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole?
The InChIKey is RXAUCSDSZODCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-6-13(2)23-16(18(3,4)5)17(22-12-20-11-21-22)24-15-9-7-14(19)8-10-15/h7-12,16-17H,2,6H2,1,3-5H3.
What are the key properties of 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole?
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole has a molecular weight of 349.86 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole is sourced from PubChem (CID 70524751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).