2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H9ClFN3O2S — CID 79018402

IUPAC2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H9ClFN3O2S/c1-16-10(7-3-2-6(13)4-8(7)12)14-15-11(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyIWZITWXDIGWZDG-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.45
Rot. Bonds4

About 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79018402) has the molecular formula C11H9ClFN3O2S and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79018402
Molecular FormulaC11H9ClFN3O2S
Molecular Weight301.73 g/mol
Exact Mass301.01
IUPAC Name2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H9ClFN3O2S/c1-16-10(7-3-2-6(13)4-8(7)12)14-15-11(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyIWZITWXDIGWZDG-UHFFFAOYSA-N
XLogP2.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114028037
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
2-[[5-(2-bromo-4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114024661
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355383
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79018402) is 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1-c1ccc(F)cc1Cl.
What is the InChIKey of 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IWZITWXDIGWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2S/c1-16-10(7-3-2-6(13)4-8(7)12)14-15-11(16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79018402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).