1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate

C12H10ClN3O4 — CID 175448152

IUPAC1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate
SMILESCOc1cc(Cl)c(C(=O)Oc2ncncn2)c(OC)c1
InChIInChI=1S/C12H10ClN3O4/c1-18-7-3-8(13)10(9(4-7)19-2)11(17)20-12-15-5-14-6-16-12/h3-6H,1-2H3
InChIKeySUPMXLQBAKCQDC-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.76
Rot. Bonds4

About 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate

1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate (PubChem CID 175448152) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate
PubChem CID175448152
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate
SMILESCOc1cc(Cl)c(C(=O)Oc2ncncn2)c(OC)c1
InChIInChI=1S/C12H10ClN3O4/c1-18-7-3-8(13)10(9(4-7)19-2)11(17)20-12-15-5-14-6-16-12/h3-6H,1-2H3
InChIKeySUPMXLQBAKCQDC-UHFFFAOYSA-N
XLogP1.76
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate?
The IUPAC name of 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate (CID 175448152) is 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate?
The canonical SMILES for 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate is COc1cc(Cl)c(C(=O)Oc2ncncn2)c(OC)c1.
What is the InChIKey of 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate?
The InChIKey is SUPMXLQBAKCQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-18-7-3-8(13)10(9(4-7)19-2)11(17)20-12-15-5-14-6-16-12/h3-6H,1-2H3.
What are the key properties of 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate?
1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate has a molecular weight of 295.68 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate is sourced from PubChem (CID 175448152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).