5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole

C16H19F2N3O3 — CID 70393216

IUPAC5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCc1cc(OC(F)F)ccc1C1(Cc2ncn[nH]2)OC(C)C(C)O1
InChIInChI=1S/C16H19F2N3O3/c1-9-6-12(22-15(17)18)4-5-13(9)16(7-14-19-8-20-21-14)23-10(2)11(3)24-16/h4-6,8,10-11,15H,7H2,1-3H3,(H,19,20,21)
InChIKeyRERAOLHLHRTBTG-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.93
Rot. Bonds5

About 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole

5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 70393216) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID70393216
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCc1cc(OC(F)F)ccc1C1(Cc2ncn[nH]2)OC(C)C(C)O1
InChIInChI=1S/C16H19F2N3O3/c1-9-6-12(22-15(17)18)4-5-13(9)16(7-14-19-8-20-21-14)23-10(2)11(3)24-16/h4-6,8,10-11,15H,7H2,1-3H3,(H,19,20,21)
InChIKeyRERAOLHLHRTBTG-UHFFFAOYSA-N
XLogP2.93
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole (CID 70393216) is 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole is Cc1cc(OC(F)F)ccc1C1(Cc2ncn[nH]2)OC(C)C(C)O1.
What is the InChIKey of 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is RERAOLHLHRTBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-9-6-12(22-15(17)18)4-5-13(9)16(7-14-19-8-20-21-14)23-10(2)11(3)24-16/h4-6,8,10-11,15H,7H2,1-3H3,(H,19,20,21).
What are the key properties of 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 339.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(difluoromethoxy)-2-methylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70393216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).