4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole

C19H19F2N3O2 — CID 164857987

IUPAC4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(CC2OCC(F)(F)CO2)nn1
InChIInChI=1S/C19H19F2N3O2/c1-13-8-15(5-4-14-2-3-14)6-7-16(13)17-9-24(23-22-17)10-18-25-11-19(20,21)12-26-18/h6-9,14,18H,2-3,10-12H2,1H3
InChIKeyXHAGHCTYEIXGEQ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.02
Rot. Bonds3

About 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole

4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole (PubChem CID 164857987) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole
PubChem CID164857987
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(CC2OCC(F)(F)CO2)nn1
InChIInChI=1S/C19H19F2N3O2/c1-13-8-15(5-4-14-2-3-14)6-7-16(13)17-9-24(23-22-17)10-18-25-11-19(20,21)12-26-18/h6-9,14,18H,2-3,10-12H2,1H3
InChIKeyXHAGHCTYEIXGEQ-UHFFFAOYSA-N
XLogP3.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole (CID 164857987) is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole is Cc1cc(C#CC2CC2)ccc1-c1cn(CC2OCC(F)(F)CO2)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole?
The InChIKey is XHAGHCTYEIXGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-13-8-15(5-4-14-2-3-14)6-7-16(13)17-9-24(23-22-17)10-18-25-11-19(20,21)12-26-18/h6-9,14,18H,2-3,10-12H2,1H3.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole?
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole has a molecular weight of 359.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(5,5-difluoro-1,3-dioxan-2-yl)methyl]triazole is sourced from PubChem (CID 164857987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).