1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol

C14H16ClN3O2 — CID 70429381

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol
SMILESCC(C)(C)C(O)=C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,19H,1-3H3
InChIKeyRVFZOZRBONOUPG-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.74
Rot. Bonds3

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol (PubChem CID 70429381) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol
PubChem CID70429381
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol
SMILESCC(C)(C)C(O)=C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,19H,1-3H3
InChIKeyRVFZOZRBONOUPG-UHFFFAOYSA-N
XLogP3.74
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol (CID 70429381) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol is CC(C)(C)C(O)=C(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol?
The InChIKey is RVFZOZRBONOUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,19H,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol has a molecular weight of 293.75 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol is sourced from PubChem (CID 70429381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).