3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C10H10ClN5O2S — CID 107786693

IUPAC3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1nc(N)ccc1Cl
InChIInChI=1S/C10H10ClN5O2S/c1-16-10(14-8(17)9(18)15-16)19-4-6-5(11)2-3-7(12)13-6/h2-3H,4H2,1H3,(H2,12,13)(H,15,18)
InChIKeyZBBNTVUGGAAYPA-UHFFFAOYSA-N
MW299.74 g/mol
LogP0.39
Rot. Bonds3

About 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786693) has the molecular formula C10H10ClN5O2S and a molecular weight of 299.74 g/mol. Its IUPAC name is 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786693
Molecular FormulaC10H10ClN5O2S
Molecular Weight299.74 g/mol
Exact Mass299.02
IUPAC Name3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1nc(N)ccc1Cl
InChIInChI=1S/C10H10ClN5O2S/c1-16-10(14-8(17)9(18)15-16)19-4-6-5(11)2-3-7(12)13-6/h2-3H,4H2,1H3,(H2,12,13)(H,15,18)
InChIKeyZBBNTVUGGAAYPA-UHFFFAOYSA-N
XLogP0.39
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786693) is 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1nc(N)ccc1Cl.
What is the InChIKey of 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is ZBBNTVUGGAAYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2S/c1-16-10(14-8(17)9(18)15-16)19-4-6-5(11)2-3-7(12)13-6/h2-3H,4H2,1H3,(H2,12,13)(H,15,18).
What are the key properties of 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 299.74 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).