sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

C6H5N4NaO — CID 23688967

IUPACsodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate
SMILESCc1cc([O-])n2ncnc2n1.[Na+]
InChIInChI=1S/C6H6N4O.Na/c1-4-2-5(11)10-6(9-4)7-3-8-10;/h2-3,11H,1H3;/q;+1/p-1
InChIKeySCUXDVHDVBHAIH-UHFFFAOYSA-M
MW172.12 g/mol
LogP-3.49
Rot. Bonds

About sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate (PubChem CID 23688967) has the molecular formula C6H5N4NaO and a molecular weight of 172.12 g/mol. Its IUPAC name is sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate.

Molecular Properties

Compound Namesodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate
PubChem CID23688967
Molecular FormulaC6H5N4NaO
Molecular Weight172.12 g/mol
Exact Mass172.04
IUPAC Namesodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate
SMILESCc1cc([O-])n2ncnc2n1.[Na+]
InChIInChI=1S/C6H6N4O.Na/c1-4-2-5(11)10-6(9-4)7-3-8-10;/h2-3,11H,1H3;/q;+1/p-1
InChIKeySCUXDVHDVBHAIH-UHFFFAOYSA-M
XLogP-3.49
TPSA66.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.12
LogP ≤ 5-3.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate?
The IUPAC name of sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate (CID 23688967) is sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate.
What is the SMILES notation for sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate?
The canonical SMILES for sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate is Cc1cc([O-])n2ncnc2n1.[Na+].
What is the InChIKey of sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate?
The InChIKey is SCUXDVHDVBHAIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N4O.Na/c1-4-2-5(11)10-6(9-4)7-3-8-10;/h2-3,11H,1H3;/q;+1/p-1.
What are the key properties of sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate?
sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate has a molecular weight of 172.12 g/mol, XLogP of -3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate is sourced from PubChem (CID 23688967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).