sodium 2-(1,2,4-triazol-1-yl)acetate

C4H4N3NaO2 — CID 23670802

IUPACsodium 2-(1,2,4-triazol-1-yl)acetate
SMILESO=C([O-])Cn1cncn1.[Na+]
InChIInChI=1S/C4H5N3O2.Na/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);/q;+1/p-1
InChIKeyIZYZVGMQWYKDBW-UHFFFAOYSA-M
MW149.09 g/mol
LogP-4.97
Rot. Bonds2

About sodium 2-(1,2,4-triazol-1-yl)acetate

sodium 2-(1,2,4-triazol-1-yl)acetate (PubChem CID 23670802) has the molecular formula C4H4N3NaO2 and a molecular weight of 149.09 g/mol. Its IUPAC name is sodium 2-(1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namesodium 2-(1,2,4-triazol-1-yl)acetate
PubChem CID23670802
Molecular FormulaC4H4N3NaO2
Molecular Weight149.09 g/mol
Exact Mass149.02
IUPAC Namesodium 2-(1,2,4-triazol-1-yl)acetate
SMILESO=C([O-])Cn1cncn1.[Na+]
InChIInChI=1S/C4H5N3O2.Na/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);/q;+1/p-1
InChIKeyIZYZVGMQWYKDBW-UHFFFAOYSA-M
XLogP-4.97
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.09
LogP ≤ 5-4.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,4-Triazole-1-acetic acid
CID 1810180
Triadimenol metabolite P08
CID 105428407
2-(4H-1,2,4-triazol-4-yl)acetic acid
CID 12888432
methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
2-(1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 44887050
Ethyl 1H-1,2,4-triazole-1-acetate
CID 557521
(3-bromo-1H-1,2,4-triazol-1-yl)acetic acid
CID 86208004
methyl 2-(1H-1,2,4-triazol-1-yl)acetate
CID 1477655
2-(3-amino-1H-1,2,4-triazol-1-yl)acetic acid dihydrochloride
CID 121553634
2-(3-bromo-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 165733469
2-Amino-2-(1,2,4-triazol-1-yl)acetic acid
CID 139597001
2-(1H-1,2,4-Triazol-1-yl)propanoic acid
CID 16785201

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,2,4-triazol-1-yl)acetate?
The IUPAC name of sodium 2-(1,2,4-triazol-1-yl)acetate (CID 23670802) is sodium 2-(1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for sodium 2-(1,2,4-triazol-1-yl)acetate?
The canonical SMILES for sodium 2-(1,2,4-triazol-1-yl)acetate is O=C([O-])Cn1cncn1.[Na+].
What is the InChIKey of sodium 2-(1,2,4-triazol-1-yl)acetate?
The InChIKey is IZYZVGMQWYKDBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2.Na/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-(1,2,4-triazol-1-yl)acetate?
sodium 2-(1,2,4-triazol-1-yl)acetate has a molecular weight of 149.09 g/mol, XLogP of -4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 23670802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).