sodium 3-amino-1H-1,2,4-triazole-5-carboxylate

C3H3N4NaO2 — CID 23665693

IUPACsodium 3-amino-1H-1,2,4-triazole-5-carboxylate
SMILESNc1n[nH]c(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C3H4N4O2.Na/c4-3-5-1(2(8)9)6-7-3;/h(H,8,9)(H3,4,5,6,7);/q;+1/p-1
InChIKeyJQCVILSVLWTASD-UHFFFAOYSA-M
MW150.07 g/mol
LogP-5.25
Rot. Bonds1

About sodium 3-amino-1H-1,2,4-triazole-5-carboxylate

sodium 3-amino-1H-1,2,4-triazole-5-carboxylate (PubChem CID 23665693) has the molecular formula C3H3N4NaO2 and a molecular weight of 150.07 g/mol. Its IUPAC name is sodium 3-amino-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namesodium 3-amino-1H-1,2,4-triazole-5-carboxylate
PubChem CID23665693
Molecular FormulaC3H3N4NaO2
Molecular Weight150.07 g/mol
Exact Mass150.02
IUPAC Namesodium 3-amino-1H-1,2,4-triazole-5-carboxylate
SMILESNc1n[nH]c(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C3H4N4O2.Na/c4-3-5-1(2(8)9)6-7-3;/h(H,8,9)(H3,4,5,6,7);/q;+1/p-1
InChIKeyJQCVILSVLWTASD-UHFFFAOYSA-M
XLogP-5.25
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.07
LogP ≤ 5-5.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of sodium 3-amino-1H-1,2,4-triazole-5-carboxylate (CID 23665693) is sodium 3-amino-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for sodium 3-amino-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for sodium 3-amino-1H-1,2,4-triazole-5-carboxylate is Nc1n[nH]c(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 3-amino-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is JQCVILSVLWTASD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4N4O2.Na/c4-3-5-1(2(8)9)6-7-3;/h(H,8,9)(H3,4,5,6,7);/q;+1/p-1.
What are the key properties of sodium 3-amino-1H-1,2,4-triazole-5-carboxylate?
sodium 3-amino-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 150.07 g/mol, XLogP of -5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 23665693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).