2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile

C12H9ClN4O2S — CID 155534791

IUPAC2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile
SMILESCOc1nc(OC)nc(Sc2cccc(Cl)c2C#N)n1
InChIInChI=1S/C12H9ClN4O2S/c1-18-10-15-11(19-2)17-12(16-10)20-9-5-3-4-8(13)7(9)6-14/h3-5H,1-2H3
InChIKeyXNEUMLNRUOFUKF-UHFFFAOYSA-N
MW308.75 g/mol
LogP2.57
Rot. Bonds4

About 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile

2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile (PubChem CID 155534791) has the molecular formula C12H9ClN4O2S and a molecular weight of 308.75 g/mol. Its IUPAC name is 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile
PubChem CID155534791
Molecular FormulaC12H9ClN4O2S
Molecular Weight308.75 g/mol
Exact Mass308.01
IUPAC Name2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile
SMILESCOc1nc(OC)nc(Sc2cccc(Cl)c2C#N)n1
InChIInChI=1S/C12H9ClN4O2S/c1-18-10-15-11(19-2)17-12(16-10)20-9-5-3-4-8(13)7(9)6-14/h3-5H,1-2H3
InChIKeyXNEUMLNRUOFUKF-UHFFFAOYSA-N
XLogP2.57
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile (CID 155534791) is 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile is COc1nc(OC)nc(Sc2cccc(Cl)c2C#N)n1.
What is the InChIKey of 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile?
The InChIKey is XNEUMLNRUOFUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2S/c1-18-10-15-11(19-2)17-12(16-10)20-9-5-3-4-8(13)7(9)6-14/h3-5H,1-2H3.
What are the key properties of 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile?
2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile has a molecular weight of 308.75 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 155534791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).