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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Related Compounds

5-Carboxy-3-amino-1,2,4-triazole
CID 77200
methyl 5-amino-1H-(1,2,4)triazole-3-carboxylate
CID 77201
4H-1,2,4-triazole-3,5-dicarboxylic acid
CID 14948771
3-Amino-1,2,4-triazole-5-carboxylic acid hydrate
CID 16211818
5-Nitro-1H-1,2,4-triazole-3-carboxylic acid
CID 135501350
1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-, methyl ester, hydrochloride (1:1)
CID 44147805
1H-1,2,4-Triazole-3-carboxylic acid, 5-cyano-
CID 12007257
5-(Trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid
CID 28948850
5-Chloro-1H-1,2,4-triazole-3-carboxylic acid
CID 12007254
Methyl 3-azido-1H-1,2,4-triazole-5-carboxylate
CID 136249052
5-Amino-3-carboxy-1H-1,2,4-triazol-4-ium nitrate monohydrate
CID 139083417
5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate
CID 28948849

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).