2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

C17H13N3O2S — CID 2771875

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C17H13N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10H,11H2,(H,21,22)
InChIKeyROQIGRLJUBETSG-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.38
Rot. Bonds5

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid (PubChem CID 2771875) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
PubChem CID2771875
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C17H13N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10H,11H2,(H,21,22)
InChIKeyROQIGRLJUBETSG-UHFFFAOYSA-N
XLogP3.38
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid (CID 2771875) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
The InChIKey is ROQIGRLJUBETSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10H,11H2,(H,21,22).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid has a molecular weight of 323.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2771875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).