2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide

C8H13N5O2S — CID 107786081

IUPAC2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)C(CC)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N5O2S/c1-3-4(5(9)10)16-8-11-6(14)7(15)12-13(8)2/h4H,3H2,1-2H3,(H3,9,10)(H,12,15)
InChIKeyHAHVDWCNQHYRRZ-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.72
Rot. Bonds4

About 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide

2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide (PubChem CID 107786081) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
PubChem CID107786081
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)C(CC)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N5O2S/c1-3-4(5(9)10)16-8-11-6(14)7(15)12-13(8)2/h4H,3H2,1-2H3,(H3,9,10)(H,12,15)
InChIKeyHAHVDWCNQHYRRZ-UHFFFAOYSA-N
XLogP-0.72
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001276
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanehydrazide
CID 107782929
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-3-phenylpropanimidamide
CID 107786058
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
CID 107785926
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-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanamide
CID 114001510
2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784524
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 107786051
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-6-methylsulfanylbenzenecarboximidamide
CID 107786046

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide?
The IUPAC name of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide (CID 107786081) is 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide?
The canonical SMILES for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide is [H]/N=C(\N)C(CC)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide?
The InChIKey is HAHVDWCNQHYRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-3-4(5(9)10)16-8-11-6(14)7(15)12-13(8)2/h4H,3H2,1-2H3,(H3,9,10)(H,12,15).
What are the key properties of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide?
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide has a molecular weight of 243.29 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 107786081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).