3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid

C20H15Cl2FN4O4 — CID 172797831

IUPAC3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid
SMILESCn1c(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)nn(CCC(=O)O)c1=O
InChIInChI=1S/C20H15Cl2FN4O4/c1-26-16(25-27(20(26)30)5-4-17(28)29)8-12-2-3-15(22)19(18(12)23)31-14-7-11(10-24)6-13(21)9-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,28,29)
InChIKeyQLJNLEFACXBGIW-UHFFFAOYSA-N
MW465.27 g/mol
LogP3.76
Rot. Bonds7

About 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid

3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 172797831) has the molecular formula C20H15Cl2FN4O4 and a molecular weight of 465.27 g/mol. Its IUPAC name is 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid
PubChem CID172797831
Molecular FormulaC20H15Cl2FN4O4
Molecular Weight465.27 g/mol
Exact Mass464.05
IUPAC Name3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid
SMILESCn1c(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)nn(CCC(=O)O)c1=O
InChIInChI=1S/C20H15Cl2FN4O4/c1-26-16(25-27(20(26)30)5-4-17(28)29)8-12-2-3-15(22)19(18(12)23)31-14-7-11(10-24)6-13(21)9-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,28,29)
InChIKeyQLJNLEFACXBGIW-UHFFFAOYSA-N
XLogP3.76
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792171
bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792046
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092
4-[[3-[[4-chloro-3-(3-cyano-5-fluorophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976317
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid
CID 73159042
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1-(2-hydroxyethyl)imidazole-2-carboxamide
CID 70937043
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid (CID 172797831) is 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid is Cn1c(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)nn(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is QLJNLEFACXBGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O4/c1-26-16(25-27(20(26)30)5-4-17(28)29)8-12-2-3-15(22)19(18(12)23)31-14-7-11(10-24)6-13(21)9-14/h2-3,6-7,9H,4-5,8H2,1H3,(H,28,29).
What are the key properties of 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 465.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 172797831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).