1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole

C14H16ClN3O — CID 70517047

IUPAC1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole
SMILESCC(C)(C)C=C(Oc1ccc(Cl)cc1)n1ccnn1
InChIInChI=1S/C14H16ClN3O/c1-14(2,3)10-13(18-9-8-16-17-18)19-12-6-4-11(15)5-7-12/h4-10H,1-3H3
InChIKeyHNQSALVSIQBQLV-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.86
Rot. Bonds3

About 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole

1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole (PubChem CID 70517047) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole.

Molecular Properties

Compound Name1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole
PubChem CID70517047
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole
SMILESCC(C)(C)C=C(Oc1ccc(Cl)cc1)n1ccnn1
InChIInChI=1S/C14H16ClN3O/c1-14(2,3)10-13(18-9-8-16-17-18)19-12-6-4-11(15)5-7-12/h4-10H,1-3H3
InChIKeyHNQSALVSIQBQLV-UHFFFAOYSA-N
XLogP3.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-en-2-yl]oxy-4-chlorobenzene
CID 143390143
(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol
CID 70429381
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide
CID 90748514
(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) 1,2,4-triazole-4-carboxylate
CID 21059110
1-chloro-4-[1-chloro-5-(4-chlorophenoxy)-3,3-dimethylpent-1-enoxy]benzene
CID 54255953
bis(4-chlorophenoxy)methanimine
CID 15716338
2-(4-chlorophenoxy)-3-hydroxyprop-2-enal
CID 3569705
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-chlorophenyl) 2-oxopropanoate
CID 22420053

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole?
The IUPAC name of 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole (CID 70517047) is 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole.
What is the SMILES notation for 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole?
The canonical SMILES for 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole is CC(C)(C)C=C(Oc1ccc(Cl)cc1)n1ccnn1.
What is the InChIKey of 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole?
The InChIKey is HNQSALVSIQBQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-14(2,3)10-13(18-9-8-16-17-18)19-12-6-4-11(15)5-7-12/h4-10H,1-3H3.
What are the key properties of 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole?
1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole has a molecular weight of 277.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole is sourced from PubChem (CID 70517047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).