3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H14N4O2S — CID 107786128

IUPAC3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESC[C@H](N)c1ccc(Sc2nc(=O)c(=O)[nH]n2C)cc1
InChIInChI=1S/C12H14N4O2S/c1-7(13)8-3-5-9(6-4-8)19-12-14-10(17)11(18)15-16(12)2/h3-7H,13H2,1-2H3,(H,15,18)/t7-/m0/s1
InChIKeyAJNHLHSNXPTZFG-ZETCQYMHSA-N
MW278.34 g/mol
LogP0.64
Rot. Bonds3

About 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786128) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786128
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESC[C@H](N)c1ccc(Sc2nc(=O)c(=O)[nH]n2C)cc1
InChIInChI=1S/C12H14N4O2S/c1-7(13)8-3-5-9(6-4-8)19-12-14-10(17)11(18)15-16(12)2/h3-7H,13H2,1-2H3,(H,15,18)/t7-/m0/s1
InChIKeyAJNHLHSNXPTZFG-ZETCQYMHSA-N
XLogP0.64
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786128) is 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is C[C@H](N)c1ccc(Sc2nc(=O)c(=O)[nH]n2C)cc1.
What is the InChIKey of 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is AJNHLHSNXPTZFG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7(13)8-3-5-9(6-4-8)19-12-14-10(17)11(18)15-16(12)2/h3-7H,13H2,1-2H3,(H,15,18)/t7-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 278.34 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).