2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid

C12H9ClF3N3O2 — CID 155789658

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1C(F)(F)C(=O)O
InChIInChI=1S/C12H9ClF3N3O2/c1-2-19-10(12(15,16)11(20)21)17-9(18-19)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H,20,21)
InChIKeySMMZVIWXDRDHCS-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.93
Rot. Bonds4

About 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid

2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid (PubChem CID 155789658) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid
PubChem CID155789658
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1C(F)(F)C(=O)O
InChIInChI=1S/C12H9ClF3N3O2/c1-2-19-10(12(15,16)11(20)21)17-9(18-19)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H,20,21)
InChIKeySMMZVIWXDRDHCS-UHFFFAOYSA-N
XLogP2.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid (CID 155789658) is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid is CCn1nc(-c2ccc(Cl)c(F)c2)nc1C(F)(F)C(=O)O.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid?
The InChIKey is SMMZVIWXDRDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-2-19-10(12(15,16)11(20)21)17-9(18-19)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H,20,21).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid?
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid has a molecular weight of 319.67 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 155789658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).