1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole

C15H18ClF2N3O — CID 70803157

IUPAC1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole
SMILESCCC(C)(C)C(F)(F)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H18ClF2N3O/c1-4-14(2,3)15(17,18)22-10-12-9-21(20-19-12)13-7-5-11(16)6-8-13/h5-9H,4,10H2,1-3H3
InChIKeySTBKOWNVJDNKTB-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.47
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole

1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole (PubChem CID 70803157) has the molecular formula C15H18ClF2N3O and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole
PubChem CID70803157
Molecular FormulaC15H18ClF2N3O
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole
SMILESCCC(C)(C)C(F)(F)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H18ClF2N3O/c1-4-14(2,3)15(17,18)22-10-12-9-21(20-19-12)13-7-5-11(16)6-8-13/h5-9H,4,10H2,1-3H3
InChIKeySTBKOWNVJDNKTB-UHFFFAOYSA-N
XLogP4.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole (CID 70803157) is 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole is CCC(C)(C)C(F)(F)OCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole?
The InChIKey is STBKOWNVJDNKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O/c1-4-14(2,3)15(17,18)22-10-12-9-21(20-19-12)13-7-5-11(16)6-8-13/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole?
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole has a molecular weight of 329.78 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole is sourced from PubChem (CID 70803157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).