(5-ethyl-1,2,4-triazol-3-ylidene)azanium

C4H7N4+ — CID 57205184

IUPAC(5-ethyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C4H6N4/c1-2-3-6-4(5)8-7-3/h5H,2H2,1H3/p+1
InChIKeyZUQBOLGKTTYYBN-UHFFFAOYSA-O
MW111.13 g/mol
LogP-0.62
Rot. Bonds1

About (5-ethyl-1,2,4-triazol-3-ylidene)azanium

(5-ethyl-1,2,4-triazol-3-ylidene)azanium (PubChem CID 57205184) has the molecular formula C4H7N4+ and a molecular weight of 111.13 g/mol. Its IUPAC name is (5-ethyl-1,2,4-triazol-3-ylidene)azanium.

Molecular Properties

Compound Name(5-ethyl-1,2,4-triazol-3-ylidene)azanium
PubChem CID57205184
Molecular FormulaC4H7N4+
Molecular Weight111.13 g/mol
Exact Mass111.07
IUPAC Name(5-ethyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C4H6N4/c1-2-3-6-4(5)8-7-3/h5H,2H2,1H3/p+1
InChIKeyZUQBOLGKTTYYBN-UHFFFAOYSA-O
XLogP-0.62
TPSA62.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.13
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,2,4-triazol-3-ylidene)azanium?
The IUPAC name of (5-ethyl-1,2,4-triazol-3-ylidene)azanium (CID 57205184) is (5-ethyl-1,2,4-triazol-3-ylidene)azanium.
What is the SMILES notation for (5-ethyl-1,2,4-triazol-3-ylidene)azanium?
The canonical SMILES for (5-ethyl-1,2,4-triazol-3-ylidene)azanium is CCC1=NC(=[NH2+])N=N1.
What is the InChIKey of (5-ethyl-1,2,4-triazol-3-ylidene)azanium?
The InChIKey is ZUQBOLGKTTYYBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N4/c1-2-3-6-4(5)8-7-3/h5H,2H2,1H3/p+1.
What are the key properties of (5-ethyl-1,2,4-triazol-3-ylidene)azanium?
(5-ethyl-1,2,4-triazol-3-ylidene)azanium has a molecular weight of 111.13 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,2,4-triazol-3-ylidene)azanium is sourced from PubChem (CID 57205184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).