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

C16H21N3O2 — CID 2849942

IUPAC1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1
InChIInChI=1S/C16H21N3O2/c1-3-4-15-9-20-16(21-15,10-19-12-17-11-18-19)14-7-5-13(2)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3
InChIKeyYOFFJMSZKGOOLN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.66
Rot. Bonds5

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

1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 2849942) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID2849942
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1
InChIInChI=1S/C16H21N3O2/c1-3-4-15-9-20-16(21-15,10-19-12-17-11-18-19)14-7-5-13(2)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3
InChIKeyYOFFJMSZKGOOLN-UHFFFAOYSA-N
XLogP2.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 2849942) is 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1.
What is the InChIKey of 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is YOFFJMSZKGOOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-4-15-9-20-16(21-15,10-19-12-17-11-18-19)14-7-5-13(2)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 2849942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).