3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol

C18H21Cl2N3O3 — CID 70534719

IUPAC3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
SMILESCCC1OCC(C)(C(O)=C(Cc2ccc(Cl)cc2Cl)n2cncn2)CO1
InChIInChI=1S/C18H21Cl2N3O3/c1-3-16-25-8-18(2,9-26-16)17(24)15(23-11-21-10-22-23)6-12-4-5-13(19)7-14(12)20/h4-5,7,10-11,16,24H,3,6,8-9H2,1-2H3
InChIKeyNNZSJMGVZOUKJP-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.34
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol

3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol (PubChem CID 70534719) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
PubChem CID70534719
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
SMILESCCC1OCC(C)(C(O)=C(Cc2ccc(Cl)cc2Cl)n2cncn2)CO1
InChIInChI=1S/C18H21Cl2N3O3/c1-3-16-25-8-18(2,9-26-16)17(24)15(23-11-21-10-22-23)6-12-4-5-13(19)7-14(12)20/h4-5,7,10-11,16,24H,3,6,8-9H2,1-2H3
InChIKeyNNZSJMGVZOUKJP-UHFFFAOYSA-N
XLogP4.34
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol (CID 70534719) is 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol is CCC1OCC(C)(C(O)=C(Cc2ccc(Cl)cc2Cl)n2cncn2)CO1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The InChIKey is NNZSJMGVZOUKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-3-16-25-8-18(2,9-26-16)17(24)15(23-11-21-10-22-23)6-12-4-5-13(19)7-14(12)20/h4-5,7,10-11,16,24H,3,6,8-9H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol has a molecular weight of 398.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol is sourced from PubChem (CID 70534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).