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

C17H13Cl2N3O2S — CID 991298

IUPAC2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)
InChIKeyGXICCEULDLRBQT-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.48
Rot. Bonds6

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

2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 991298) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID991298
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)
InChIKeyGXICCEULDLRBQT-UHFFFAOYSA-N
XLogP4.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 991298) is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GXICCEULDLRBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24).
What are the key properties of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 394.28 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 991298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).