sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate

C4H3ClN3NaO2 — CID 23684025

IUPACsodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate
SMILESCOc1nc([O-])nc(Cl)n1.[Na+]
InChIInChI=1S/C4H4ClN3O2.Na/c1-10-4-7-2(5)6-3(9)8-4;/h1H3,(H,6,7,8,9);/q;+1/p-1
InChIKeyRCOANVZRGDSUGQ-UHFFFAOYSA-M
MW183.53 g/mol
LogP-3.39
Rot. Bonds1

About sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate

sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate (PubChem CID 23684025) has the molecular formula C4H3ClN3NaO2 and a molecular weight of 183.53 g/mol. Its IUPAC name is sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate.

Molecular Properties

Compound Namesodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate
PubChem CID23684025
Molecular FormulaC4H3ClN3NaO2
Molecular Weight183.53 g/mol
Exact Mass182.98
IUPAC Namesodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate
SMILESCOc1nc([O-])nc(Cl)n1.[Na+]
InChIInChI=1S/C4H4ClN3O2.Na/c1-10-4-7-2(5)6-3(9)8-4;/h1H3,(H,6,7,8,9);/q;+1/p-1
InChIKeyRCOANVZRGDSUGQ-UHFFFAOYSA-M
XLogP-3.39
TPSA70.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.53
LogP ≤ 5-3.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate?
The IUPAC name of sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate (CID 23684025) is sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate.
What is the SMILES notation for sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate?
The canonical SMILES for sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate is COc1nc([O-])nc(Cl)n1.[Na+].
What is the InChIKey of sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate?
The InChIKey is RCOANVZRGDSUGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4ClN3O2.Na/c1-10-4-7-2(5)6-3(9)8-4;/h1H3,(H,6,7,8,9);/q;+1/p-1.
What are the key properties of sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate?
sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate has a molecular weight of 183.53 g/mol, XLogP of -3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-6-methoxy-1,3,5-triazin-2-olate is sourced from PubChem (CID 23684025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).