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

C17H15N3O2S — CID 829170

IUPAC2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-7-9-14(10-8-12)20-16(13-5-3-2-4-6-13)18-19-17(20)23-11-15(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyAWXLVZDLCOOFNZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.42
Rot. Bonds5

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

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 829170) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID829170
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-7-9-14(10-8-12)20-16(13-5-3-2-4-6-13)18-19-17(20)23-11-15(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyAWXLVZDLCOOFNZ-UHFFFAOYSA-N
XLogP3.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 829170) is 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(SCC(=O)O)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AWXLVZDLCOOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-7-9-14(10-8-12)20-16(13-5-3-2-4-6-13)18-19-17(20)23-11-15(21)22/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 829170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).