3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

C8H8N6OS — CID 2865728

IUPAC3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCOc1nncc(-c2cnnc(SC)n2)n1
InChIInChI=1S/C8H8N6OS/c1-15-7-11-5(3-9-13-7)6-4-10-14-8(12-6)16-2/h3-4H,1-2H3
InChIKeyNAHCQBYVFUTQPQ-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.45
Rot. Bonds3

About 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (PubChem CID 2865728) has the molecular formula C8H8N6OS and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
PubChem CID2865728
Molecular FormulaC8H8N6OS
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESCOc1nncc(-c2cnnc(SC)n2)n1
InChIInChI=1S/C8H8N6OS/c1-15-7-11-5(3-9-13-7)6-4-10-14-8(12-6)16-2/h3-4H,1-2H3
InChIKeyNAHCQBYVFUTQPQ-UHFFFAOYSA-N
XLogP0.45
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The IUPAC name of 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (CID 2865728) is 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.
What is the SMILES notation for 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The canonical SMILES for 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is COc1nncc(-c2cnnc(SC)n2)n1.
What is the InChIKey of 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The InChIKey is NAHCQBYVFUTQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6OS/c1-15-7-11-5(3-9-13-7)6-4-10-14-8(12-6)16-2/h3-4H,1-2H3.
What are the key properties of 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine has a molecular weight of 236.26 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is sourced from PubChem (CID 2865728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).