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

C16H11Cl2N3O2S — CID 1106133

IUPAC2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C16H11Cl2N3O2S/c17-10-6-7-12(13(18)8-10)15-19-20-16(24-9-14(22)23)21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H,22,23)
InChIKeyQFKPRWFXMVMVSF-UHFFFAOYSA-N
MW380.26 g/mol
LogP4.42
Rot. Bonds5

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

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1106133) has the molecular formula C16H11Cl2N3O2S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1106133
Molecular FormulaC16H11Cl2N3O2S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C16H11Cl2N3O2S/c17-10-6-7-12(13(18)8-10)15-19-20-16(24-9-14(22)23)21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H,22,23)
InChIKeyQFKPRWFXMVMVSF-UHFFFAOYSA-N
XLogP4.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 24565473
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 112766677
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 55487063
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
CID 112792869
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 112768368
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3682871
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
CID 6506095
2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2411518
2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6506707

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1106133) is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QFKPRWFXMVMVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2S/c17-10-6-7-12(13(18)8-10)15-19-20-16(24-9-14(22)23)21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H,22,23).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 380.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1106133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).