(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate

C7H14N4O2 — CID 68531234

IUPAC(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate
SMILESCC(=O)[O-].CCn1ncnc1[NH2+]C
InChIInChI=1S/C5H10N4.C2H4O2/c1-3-9-5(6-2)7-4-8-9;1-2(3)4/h4H,3H2,1-2H3,(H,6,7,8);1H3,(H,3,4)
InChIKeyQRKXBLJHPGDKEV-UHFFFAOYSA-N
MW186.22 g/mol
LogP-2.12
Rot. Bonds2

About (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate

(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate (PubChem CID 68531234) has the molecular formula C7H14N4O2 and a molecular weight of 186.22 g/mol. Its IUPAC name is (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate.

Molecular Properties

Compound Name(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate
PubChem CID68531234
Molecular FormulaC7H14N4O2
Molecular Weight186.22 g/mol
Exact Mass186.11
IUPAC Name(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate
SMILESCC(=O)[O-].CCn1ncnc1[NH2+]C
InChIInChI=1S/C5H10N4.C2H4O2/c1-3-9-5(6-2)7-4-8-9;1-2(3)4/h4H,3H2,1-2H3,(H,6,7,8);1H3,(H,3,4)
InChIKeyQRKXBLJHPGDKEV-UHFFFAOYSA-N
XLogP-2.12
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate?
The IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate (CID 68531234) is (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate.
What is the SMILES notation for (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate?
The canonical SMILES for (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate is CC(=O)[O-].CCn1ncnc1[NH2+]C.
What is the InChIKey of (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate?
The InChIKey is QRKXBLJHPGDKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4.C2H4O2/c1-3-9-5(6-2)7-4-8-9;1-2(3)4/h4H,3H2,1-2H3,(H,6,7,8);1H3,(H,3,4).
What are the key properties of (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate?
(2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate has a molecular weight of 186.22 g/mol, XLogP of -2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,2,4-triazol-3-yl)-methylazanium acetate is sourced from PubChem (CID 68531234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).