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

C16H10BrCl2N3O2S — CID 1119446

IUPAC2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H10BrCl2N3O2S/c17-9-1-4-11(5-2-9)22-15(12-6-3-10(18)7-13(12)19)20-21-16(22)25-8-14(23)24/h1-7H,8H2,(H,23,24)
InChIKeyCVLNLGBFNQSDGT-UHFFFAOYSA-N
MW459.15 g/mol
LogP5.18
Rot. Bonds5

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

2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1119446) has the molecular formula C16H10BrCl2N3O2S and a molecular weight of 459.15 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1119446
Molecular FormulaC16H10BrCl2N3O2S
Molecular Weight459.15 g/mol
Exact Mass456.91
IUPAC Name2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H10BrCl2N3O2S/c17-9-1-4-11(5-2-9)22-15(12-6-3-10(18)7-13(12)19)20-21-16(22)25-8-14(23)24/h1-7H,8H2,(H,23,24)
InChIKeyCVLNLGBFNQSDGT-UHFFFAOYSA-N
XLogP5.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.15
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1119446) is 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CVLNLGBFNQSDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2N3O2S/c17-9-1-4-11(5-2-9)22-15(12-6-3-10(18)7-13(12)19)20-21-16(22)25-8-14(23)24/h1-7H,8H2,(H,23,24).
What are the key properties of 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 459.15 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1119446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).