5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine

C12H13N3S — CID 3053050

IUPAC5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCCc1ccc(-c2cnnc(SC)n2)cc1
InChIInChI=1S/C12H13N3S/c1-3-9-4-6-10(7-5-9)11-8-13-15-12(14-11)16-2/h4-8H,3H2,1-2H3
InChIKeyWSGQMVHBDDOGRC-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.82
Rot. Bonds3

About 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine

5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3053050) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID3053050
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCCc1ccc(-c2cnnc(SC)n2)cc1
InChIInChI=1S/C12H13N3S/c1-3-9-4-6-10(7-5-9)11-8-13-15-12(14-11)16-2/h4-8H,3H2,1-2H3
InChIKeyWSGQMVHBDDOGRC-UHFFFAOYSA-N
XLogP2.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine (CID 3053050) is 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine is CCc1ccc(-c2cnnc(SC)n2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is WSGQMVHBDDOGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-9-4-6-10(7-5-9)11-8-13-15-12(14-11)16-2/h4-8H,3H2,1-2H3.
What are the key properties of 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine?
5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 231.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3053050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).