3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H14N4O3S — CID 107784431

IUPAC3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC1COc2ccccc2C1N
InChIInChI=1S/C13H14N4O3S/c1-17-13(15-11(18)12(19)16-17)21-9-6-20-8-5-3-2-4-7(8)10(9)14/h2-5,9-10H,6,14H2,1H3,(H,16,19)
InChIKeyWHWGPTSTBIDHQE-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.02
Rot. Bonds2

About 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784431) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784431
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC1COc2ccccc2C1N
InChIInChI=1S/C13H14N4O3S/c1-17-13(15-11(18)12(19)16-17)21-9-6-20-8-5-3-2-4-7(8)10(9)14/h2-5,9-10H,6,14H2,1H3,(H,16,19)
InChIKeyWHWGPTSTBIDHQE-UHFFFAOYSA-N
XLogP0.02
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784431) is 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SC1COc2ccccc2C1N.
What is the InChIKey of 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is WHWGPTSTBIDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17-13(15-11(18)12(19)16-17)21-9-6-20-8-5-3-2-4-7(8)10(9)14/h2-5,9-10H,6,14H2,1H3,(H,16,19).
What are the key properties of 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 306.35 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).