5-tert-butyl-3-methylsulfanyl-1,2,4-triazine

C8H13N3S — CID 3052758

IUPAC5-tert-butyl-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(C(C)(C)C)n1
InChIInChI=1S/C8H13N3S/c1-8(2,3)6-5-9-11-7(10-6)12-4/h5H,1-4H3
InChIKeyPEMYPKAACOIDHG-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.89
Rot. Bonds1

About 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine

5-tert-butyl-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3052758) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5-tert-butyl-3-methylsulfanyl-1,2,4-triazine
PubChem CID3052758
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name5-tert-butyl-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nncc(C(C)(C)C)n1
InChIInChI=1S/C8H13N3S/c1-8(2,3)6-5-9-11-7(10-6)12-4/h5H,1-4H3
InChIKeyPEMYPKAACOIDHG-UHFFFAOYSA-N
XLogP1.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine (CID 3052758) is 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine is CSc1nncc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is PEMYPKAACOIDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-8(2,3)6-5-9-11-7(10-6)12-4/h5H,1-4H3.
What are the key properties of 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine?
5-tert-butyl-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 183.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3052758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).