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

C16H10Cl3N3O2S — CID 984194

IUPAC2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl3N3O2S/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)
InChIKeyJWIYASWUFCHRFO-UHFFFAOYSA-N
MW414.70 g/mol
LogP5.07
Rot. Bonds5

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

2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 984194) has the molecular formula C16H10Cl3N3O2S and a molecular weight of 414.70 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID984194
Molecular FormulaC16H10Cl3N3O2S
Molecular Weight414.70 g/mol
Exact Mass412.96
IUPAC Name2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl3N3O2S/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)
InChIKeyJWIYASWUFCHRFO-UHFFFAOYSA-N
XLogP5.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 984194) is 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JWIYASWUFCHRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O2S/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-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 414.70 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 984194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).