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

C10H18N4O2S — CID 107784559

IUPAC3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)CCCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H18N4O2S/c1-7(11)5-3-4-6-17-10-12-8(15)9(16)13-14(10)2/h7H,3-6,11H2,1-2H3,(H,13,16)
InChIKeyCVNSUQXEBRAZNR-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.08
Rot. Bonds6

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

3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784559) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784559
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)CCCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H18N4O2S/c1-7(11)5-3-4-6-17-10-12-8(15)9(16)13-14(10)2/h7H,3-6,11H2,1-2H3,(H,13,16)
InChIKeyCVNSUQXEBRAZNR-UHFFFAOYSA-N
XLogP0.08
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784559) is 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(N)CCCCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is CVNSUQXEBRAZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-7(11)5-3-4-6-17-10-12-8(15)9(16)13-14(10)2/h7H,3-6,11H2,1-2H3,(H,13,16).
What are the key properties of 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 258.35 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).