3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H16N4O3S — CID 107785695

IUPAC3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(C)Oc1cccc(Sc2nc(=O)c(=O)[nH]n2C)c1N
InChIInChI=1S/C13H16N4O3S/c1-7(2)20-8-5-4-6-9(10(8)14)21-13-15-11(18)12(19)16-17(13)3/h4-7H,14H2,1-3H3,(H,16,19)
InChIKeyNMJPFBRXVNQWOE-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.99
Rot. Bonds4

About 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785695) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785695
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(C)Oc1cccc(Sc2nc(=O)c(=O)[nH]n2C)c1N
InChIInChI=1S/C13H16N4O3S/c1-7(2)20-8-5-4-6-9(10(8)14)21-13-15-11(18)12(19)16-17(13)3/h4-7H,14H2,1-3H3,(H,16,19)
InChIKeyNMJPFBRXVNQWOE-UHFFFAOYSA-N
XLogP0.99
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-[2-(1-hydroxyethyl)-3-methoxyphenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783589
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-6-methylsulfanylbenzenecarboximidamide
CID 107786046
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785695) is 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(C)Oc1cccc(Sc2nc(=O)c(=O)[nH]n2C)c1N.
What is the InChIKey of 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is NMJPFBRXVNQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7(2)20-8-5-4-6-9(10(8)14)21-13-15-11(18)12(19)16-17(13)3/h4-7H,14H2,1-3H3,(H,16,19).
What are the key properties of 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 308.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).