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

C9H15N5O2S — CID 107786075

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide
SMILES[H]/N=C(\N)CC(CC)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H15N5O2S/c1-3-5(4-6(10)11)17-9-12-7(15)8(16)13-14(9)2/h5H,3-4H2,1-2H3,(H3,10,11)(H,13,16)
InChIKeyXNDAMJBIOWCNJW-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.33
Rot. Bonds5

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

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide (PubChem CID 107786075) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide
PubChem CID107786075
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide
SMILES[H]/N=C(\N)CC(CC)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H15N5O2S/c1-3-5(4-6(10)11)17-9-12-7(15)8(16)13-14(9)2/h5H,3-4H2,1-2H3,(H3,10,11)(H,13,16)
InChIKeyXNDAMJBIOWCNJW-UHFFFAOYSA-N
XLogP-0.33
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.33
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide (CID 107786075) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide is [H]/N=C(\N)CC(CC)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide?
The InChIKey is XNDAMJBIOWCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-3-5(4-6(10)11)17-9-12-7(15)8(16)13-14(9)2/h5H,3-4H2,1-2H3,(H3,10,11)(H,13,16).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide has a molecular weight of 257.32 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanimidamide is sourced from PubChem (CID 107786075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).