2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H8Cl3N3O2S — CID 29074919

IUPAC2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3N3O2S/c1-5-15-16-11(20-4-9(18)19)17(5)10-7(13)2-6(12)3-8(10)14/h2-3H,4H2,1H3,(H,18,19)
InChIKeyULYSTQJGRVEHDW-UHFFFAOYSA-N
MW352.63 g/mol
LogP3.71
Rot. Bonds4

About 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074919) has the molecular formula C11H8Cl3N3O2S and a molecular weight of 352.63 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074919
Molecular FormulaC11H8Cl3N3O2S
Molecular Weight352.63 g/mol
Exact Mass350.94
IUPAC Name2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3N3O2S/c1-5-15-16-11(20-4-9(18)19)17(5)10-7(13)2-6(12)3-8(10)14/h2-3H,4H2,1H3,(H,18,19)
InChIKeyULYSTQJGRVEHDW-UHFFFAOYSA-N
XLogP3.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-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

2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104728419
2-[[4-(2-chloro-6-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66251407
2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62317719
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074919) is 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ULYSTQJGRVEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O2S/c1-5-15-16-11(20-4-9(18)19)17(5)10-7(13)2-6(12)3-8(10)14/h2-3H,4H2,1H3,(H,18,19).
What are the key properties of 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 352.63 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).