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

C15H17F2N3O3S — CID 56708566

IUPAC2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)OC(C)c1nnc(SCC(=O)O)n1-c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3O3S/c1-8(2)23-9(3)14-18-19-15(24-7-13(21)22)20(14)12-5-4-10(16)6-11(12)17/h4-6,8-9H,7H2,1-3H3,(H,21,22)
InChIKeyOOMJQEMKBRVMQS-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.21
Rot. Bonds7

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

2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 56708566) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID56708566
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)OC(C)c1nnc(SCC(=O)O)n1-c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3O3S/c1-8(2)23-9(3)14-18-19-15(24-7-13(21)22)20(14)12-5-4-10(16)6-11(12)17/h4-6,8-9H,7H2,1-3H3,(H,21,22)
InChIKeyOOMJQEMKBRVMQS-UHFFFAOYSA-N
XLogP3.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 977800
1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4880950
3-(allylsulfanyl)-5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole
CID 2768535
{[2-(5-Methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl-amino}-acetic acid ethyl ester
CID 648357
3-Methyl-4-phenyl-5-(tetrahydro-furan-2-ylmethylsulfanyl)-4H-[1,2,4]triazole
CID 650900
{[4-(2,4-difluorophenyl)-5-isobutyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 50977022
(4-Phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methanol
CID 71521542
3-(Cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521620
Methylethyl 2-[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-ylthio]acetate
CID 1248935
Isopropyl 2-[(5-{[(4-fluorophenyl)amino]methyl}-4-(2-methoxyethyl)-1,2,4-triazol-3-YL)sulfanyl]acetate
CID 3181182
2-[[5-Methyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074551
2-[[5-Methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074578

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 56708566) is 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)OC(C)c1nnc(SCC(=O)O)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OOMJQEMKBRVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-8(2)23-9(3)14-18-19-15(24-7-13(21)22)20(14)12-5-4-10(16)6-11(12)17/h4-6,8-9H,7H2,1-3H3,(H,21,22).
What are the key properties of 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 357.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 56708566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).