1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C21H23N3O3 — CID 19737385

IUPAC1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCCC1COC(Cn2cncn2)(c2ccc(Oc3ccccc3)cc2)O1
InChIInChI=1S/C21H23N3O3/c1-2-6-20-13-25-21(27-20,14-24-16-22-15-23-24)17-9-11-19(12-10-17)26-18-7-4-3-5-8-18/h3-5,7-12,15-16,20H,2,6,13-14H2,1H3
InChIKeyGANWRJJEKDHWFK-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.14
Rot. Bonds7

About 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 19737385) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID19737385
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCCC1COC(Cn2cncn2)(c2ccc(Oc3ccccc3)cc2)O1
InChIInChI=1S/C21H23N3O3/c1-2-6-20-13-25-21(27-20,14-24-16-22-15-23-24)17-9-11-19(12-10-17)26-18-7-4-3-5-8-18/h3-5,7-12,15-16,20H,2,6,13-14H2,1H3
InChIKeyGANWRJJEKDHWFK-UHFFFAOYSA-N
XLogP4.14
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 19737385) is 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CCCC1COC(Cn2cncn2)(c2ccc(Oc3ccccc3)cc2)O1.
What is the InChIKey of 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is GANWRJJEKDHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-6-20-13-25-21(27-20,14-24-16-22-15-23-24)17-9-11-19(12-10-17)26-18-7-4-3-5-8-18/h3-5,7-12,15-16,20H,2,6,13-14H2,1H3.
What are the key properties of 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 365.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-phenoxyphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 19737385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).