methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate

C14H12N4O2S — CID 15268762

IUPACmethyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate
SMILESCOC(=O)C(C#N)c1nc(SC)nc(-c2ccccc2)n1
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)10(8-15)12-16-11(17-14(18-12)21-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeySSCAFLSLRAOQKF-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate

methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate (PubChem CID 15268762) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate
PubChem CID15268762
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate
SMILESCOC(=O)C(C#N)c1nc(SC)nc(-c2ccccc2)n1
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)10(8-15)12-16-11(17-14(18-12)21-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeySSCAFLSLRAOQKF-UHFFFAOYSA-N
XLogP2.04
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate (CID 15268762) is methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate is COC(=O)C(C#N)c1nc(SC)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate?
The InChIKey is SSCAFLSLRAOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-13(19)10(8-15)12-16-11(17-14(18-12)21-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate?
methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate has a molecular weight of 300.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)acetate is sourced from PubChem (CID 15268762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).