4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol

C17H15F2N3O3 — CID 142920182

IUPAC4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc(-n2nc(OCC(F)F)nc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H15F2N3O3/c1-24-14-8-4-12(5-9-14)22-16(11-2-6-13(23)7-3-11)20-17(21-22)25-10-15(18)19/h2-9,15,23H,10H2,1H3
InChIKeyJCVFDORBEJBBPJ-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.29
Rot. Bonds6

About 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol

4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 142920182) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
PubChem CID142920182
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc(-n2nc(OCC(F)F)nc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H15F2N3O3/c1-24-14-8-4-12(5-9-14)22-16(11-2-6-13(23)7-3-11)20-17(21-22)25-10-15(18)19/h2-9,15,23H,10H2,1H3
InChIKeyJCVFDORBEJBBPJ-UHFFFAOYSA-N
XLogP3.29
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol (CID 142920182) is 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol is COc1ccc(-n2nc(OCC(F)F)nc2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is JCVFDORBEJBBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-24-14-8-4-12(5-9-14)22-16(11-2-6-13(23)7-3-11)20-17(21-22)25-10-15(18)19/h2-9,15,23H,10H2,1H3.
What are the key properties of 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol?
4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 347.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 142920182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).