3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C10H10N4O2S — CID 107785698

IUPAC3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(N)c1
InChIInChI=1S/C10H10N4O2S/c1-14-10(12-8(15)9(16)13-14)17-7-4-2-3-6(11)5-7/h2-5H,11H2,1H3,(H,13,16)
InChIKeyPJEXPAUYQYDOFH-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.20
Rot. Bonds2

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

3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785698) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785698
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(N)c1
InChIInChI=1S/C10H10N4O2S/c1-14-10(12-8(15)9(16)13-14)17-7-4-2-3-6(11)5-7/h2-5H,11H2,1H3,(H,13,16)
InChIKeyPJEXPAUYQYDOFH-UHFFFAOYSA-N
XLogP0.20
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785803
3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785695
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107785267
3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783367
3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
CID 107785681
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 107782711
3-(1-methyltetrazol-5-yl)sulfanylaniline
CID 60875770

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785698) is 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is PJEXPAUYQYDOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-14-10(12-8(15)9(16)13-14)17-7-4-2-3-6(11)5-7/h2-5H,11H2,1H3,(H,13,16).
What are the key properties of 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 250.28 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).