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

C13H13N3O2S — CID 114786375

IUPAC2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
SMILESCc1nnc(Sc2ccc(CC(=O)O)cc2)nc1C
InChIInChI=1S/C13H13N3O2S/c1-8-9(2)15-16-13(14-8)19-11-5-3-10(4-6-11)7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyPMLBJLRUWJESBL-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.27
Rot. Bonds4

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

2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid (PubChem CID 114786375) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
PubChem CID114786375
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
SMILESCc1nnc(Sc2ccc(CC(=O)O)cc2)nc1C
InChIInChI=1S/C13H13N3O2S/c1-8-9(2)15-16-13(14-8)19-11-5-3-10(4-6-11)7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyPMLBJLRUWJESBL-UHFFFAOYSA-N
XLogP2.27
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid (CID 114786375) is 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid is Cc1nnc(Sc2ccc(CC(=O)O)cc2)nc1C.
What is the InChIKey of 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid?
The InChIKey is PMLBJLRUWJESBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-9(2)15-16-13(14-8)19-11-5-3-10(4-6-11)7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid?
2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid is sourced from PubChem (CID 114786375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).