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

C14H15F2N3O2S — CID 50977022

IUPAC2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cc1nnc(SCC(=O)O)n1-c1ccc(F)cc1F
InChIInChI=1S/C14H15F2N3O2S/c1-8(2)5-12-17-18-14(22-7-13(20)21)19(12)11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
InChIKeyIDXLCNBWFGZPGH-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.92
Rot. Bonds6

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

2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 50977022) has the molecular formula C14H15F2N3O2S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID50977022
Molecular FormulaC14H15F2N3O2S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cc1nnc(SCC(=O)O)n1-c1ccc(F)cc1F
InChIInChI=1S/C14H15F2N3O2S/c1-8(2)5-12-17-18-14(22-7-13(20)21)19(12)11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H,20,21)
InChIKeyIDXLCNBWFGZPGH-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 50977022) is 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cc1nnc(SCC(=O)O)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IDXLCNBWFGZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2S/c1-8(2)5-12-17-18-14(22-7-13(20)21)19(12)11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 327.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 50977022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).