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

C9H16N4O3S — CID 114001276

IUPAC3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)C(CO)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H16N4O3S/c1-3-5(10)6(4-14)17-9-11-7(15)8(16)12-13(9)2/h5-6,14H,3-4,10H2,1-2H3,(H,12,16)
InChIKeyJNAIXXWEZZTBCM-UHFFFAOYSA-N
MW260.32 g/mol
LogP-1.34
Rot. Bonds5

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

3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001276) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001276
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)C(CO)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H16N4O3S/c1-3-5(10)6(4-14)17-9-11-7(15)8(16)12-13(9)2/h5-6,14H,3-4,10H2,1-2H3,(H,12,16)
InChIKeyJNAIXXWEZZTBCM-UHFFFAOYSA-N
XLogP-1.34
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
CID 107786081
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
CID 107785926
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785787
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786267
3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001259
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
CID 107782806
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanehydrazide
CID 107782929
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784524
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 114001276) is 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCC(N)C(CO)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is JNAIXXWEZZTBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-3-5(10)6(4-14)17-9-11-7(15)8(16)12-13(9)2/h5-6,14H,3-4,10H2,1-2H3,(H,12,16).
What are the key properties of 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 260.32 g/mol, XLogP of -1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).