6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one

C11H10ClN3O2 — CID 106520374

IUPAC6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one
SMILESCOc1nc(-c2ccc(C)c(Cl)c2)[nH]c(=O)n1
InChIInChI=1S/C11H10ClN3O2/c1-6-3-4-7(5-8(6)12)9-13-10(16)15-11(14-9)17-2/h3-5H,1-2H3,(H,13,14,15,16)
InChIKeyFBBJALDWAJSTAX-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.80
Rot. Bonds2

About 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one

6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one (PubChem CID 106520374) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one
PubChem CID106520374
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one
SMILESCOc1nc(-c2ccc(C)c(Cl)c2)[nH]c(=O)n1
InChIInChI=1S/C11H10ClN3O2/c1-6-3-4-7(5-8(6)12)9-13-10(16)15-11(14-9)17-2/h3-5H,1-2H3,(H,13,14,15,16)
InChIKeyFBBJALDWAJSTAX-UHFFFAOYSA-N
XLogP1.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one (CID 106520374) is 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one is COc1nc(-c2ccc(C)c(Cl)c2)[nH]c(=O)n1.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one?
The InChIKey is FBBJALDWAJSTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-6-3-4-7(5-8(6)12)9-13-10(16)15-11(14-9)17-2/h3-5H,1-2H3,(H,13,14,15,16).
What are the key properties of 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one?
6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one has a molecular weight of 251.67 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 106520374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).