2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid

C17H13Cl2N3O4 — CID 169189143

IUPAC2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-n3cncn3)c2)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O4/c18-13-5-11(26-7-17(24)25)6-14(19)12(13)3-10-1-2-16(23)15(4-10)22-9-20-8-21-22/h1-2,4-6,8-9,23H,3,7H2,(H,24,25)
InChIKeyMUVDNFVFQFEFCQ-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.33
Rot. Bonds6

About 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid (PubChem CID 169189143) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid
PubChem CID169189143
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-n3cncn3)c2)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O4/c18-13-5-11(26-7-17(24)25)6-14(19)12(13)3-10-1-2-16(23)15(4-10)22-9-20-8-21-22/h1-2,4-6,8-9,23H,3,7H2,(H,24,25)
InChIKeyMUVDNFVFQFEFCQ-UHFFFAOYSA-N
XLogP3.33
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid (CID 169189143) is 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-n3cncn3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid?
The InChIKey is MUVDNFVFQFEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c18-13-5-11(26-7-17(24)25)6-14(19)12(13)3-10-1-2-16(23)15(4-10)22-9-20-8-21-22/h1-2,4-6,8-9,23H,3,7H2,(H,24,25).
What are the key properties of 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid has a molecular weight of 394.21 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 169189143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).