2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine

C13H14ClN3OS — CID 62859234

IUPAC2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine
SMILESCCOc1nc(Cl)nc(Sc2cc(C)ccc2C)n1
InChIInChI=1S/C13H14ClN3OS/c1-4-18-12-15-11(14)16-13(17-12)19-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChIKeyDUIBATRBJNYWLS-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.69
Rot. Bonds4

About 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine

2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine (PubChem CID 62859234) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine
PubChem CID62859234
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine
SMILESCCOc1nc(Cl)nc(Sc2cc(C)ccc2C)n1
InChIInChI=1S/C13H14ClN3OS/c1-4-18-12-15-11(14)16-13(17-12)19-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChIKeyDUIBATRBJNYWLS-UHFFFAOYSA-N
XLogP3.69
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine (CID 62859234) is 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine is CCOc1nc(Cl)nc(Sc2cc(C)ccc2C)n1.
What is the InChIKey of 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine?
The InChIKey is DUIBATRBJNYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-4-18-12-15-11(14)16-13(17-12)19-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3.
What are the key properties of 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine?
2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine has a molecular weight of 295.80 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,5-dimethylphenyl)sulfanyl-6-ethoxy-1,3,5-triazine is sourced from PubChem (CID 62859234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).