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

C17H15N3O2S — CID 2873952

IUPAC2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(SCC(=O)O)n2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2S/c1-12-6-5-7-13(10-12)16-18-19-17(23-11-15(21)22)20(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,21,22)
InChIKeyBTXAHVDZPYZRLH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.42
Rot. Bonds5

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

2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2873952) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2873952
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(SCC(=O)O)n2-c2ccccc2)c1
InChIInChI=1S/C17H15N3O2S/c1-12-6-5-7-13(10-12)16-18-19-17(23-11-15(21)22)20(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,21,22)
InChIKeyBTXAHVDZPYZRLH-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-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2873952) is 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(-c2nnc(SCC(=O)O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BTXAHVDZPYZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-6-5-7-13(10-12)16-18-19-17(23-11-15(21)22)20(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-methylphenyl)-4-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-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).