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

C11H12N4S — CID 114787439

IUPAC4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(N)cc2)nc1C
InChIInChI=1S/C11H12N4S/c1-7-8(2)14-15-11(13-7)16-10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3
InChIKeyQLUMUNAQVYBPMV-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.22
Rot. Bonds2

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

4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline (PubChem CID 114787439) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline
PubChem CID114787439
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(N)cc2)nc1C
InChIInChI=1S/C11H12N4S/c1-7-8(2)14-15-11(13-7)16-10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3
InChIKeyQLUMUNAQVYBPMV-UHFFFAOYSA-N
XLogP2.22
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline?
The IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline (CID 114787439) is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline.
What is the SMILES notation for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline?
The canonical SMILES for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline is Cc1nnc(Sc2ccc(N)cc2)nc1C.
What is the InChIKey of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline?
The InChIKey is QLUMUNAQVYBPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-7-8(2)14-15-11(13-7)16-10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3.
What are the key properties of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline?
4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline has a molecular weight of 232.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]aniline is sourced from PubChem (CID 114787439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).