2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid

C14H15F2N3O2 — CID 74242344

IUPAC2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid
SMILESCCc1nc(CCc2ccc(F)c(F)c2)n(CC(=O)O)n1
InChIInChI=1S/C14H15F2N3O2/c1-2-12-17-13(19(18-12)8-14(20)21)6-4-9-3-5-10(15)11(16)7-9/h3,5,7H,2,4,6,8H2,1H3,(H,20,21)
InChIKeyLIEVCCIGLVIMDD-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.99
Rot. Bonds6

About 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid

2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74242344) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid
PubChem CID74242344
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid
SMILESCCc1nc(CCc2ccc(F)c(F)c2)n(CC(=O)O)n1
InChIInChI=1S/C14H15F2N3O2/c1-2-12-17-13(19(18-12)8-14(20)21)6-4-9-3-5-10(15)11(16)7-9/h3,5,7H,2,4,6,8H2,1H3,(H,20,21)
InChIKeyLIEVCCIGLVIMDD-UHFFFAOYSA-N
XLogP1.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid (CID 74242344) is 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid is CCc1nc(CCc2ccc(F)c(F)c2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is LIEVCCIGLVIMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-2-12-17-13(19(18-12)8-14(20)21)6-4-9-3-5-10(15)11(16)7-9/h3,5,7H,2,4,6,8H2,1H3,(H,20,21).
What are the key properties of 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid?
2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,4-difluorophenyl)ethyl]-3-ethyl-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74242344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).