[amino(1,2,4-triazol-1-yl)methylidene]azanium

C3H6N5+ — CID 3387240

IUPAC[amino(1,2,4-triazol-1-yl)methylidene]azanium
SMILESNC(=[NH2+])n1cncn1
InChIInChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1
InChIKeyCDIOIIJXUJXYPB-UHFFFAOYSA-O
MW112.12 g/mol
LogP-2.80
Rot. Bonds

About [amino(1,2,4-triazol-1-yl)methylidene]azanium

[amino(1,2,4-triazol-1-yl)methylidene]azanium (PubChem CID 3387240) has the molecular formula C3H6N5+ and a molecular weight of 112.12 g/mol. Its IUPAC name is [amino(1,2,4-triazol-1-yl)methylidene]azanium.

Molecular Properties

Compound Name[amino(1,2,4-triazol-1-yl)methylidene]azanium
PubChem CID3387240
Molecular FormulaC3H6N5+
Molecular Weight112.12 g/mol
Exact Mass112.06
IUPAC Name[amino(1,2,4-triazol-1-yl)methylidene]azanium
SMILESNC(=[NH2+])n1cncn1
InChIInChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1
InChIKeyCDIOIIJXUJXYPB-UHFFFAOYSA-O
XLogP-2.80
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.12
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(1,2,4-triazol-1-yl)methylidene]azanium?
The IUPAC name of [amino(1,2,4-triazol-1-yl)methylidene]azanium (CID 3387240) is [amino(1,2,4-triazol-1-yl)methylidene]azanium.
What is the SMILES notation for [amino(1,2,4-triazol-1-yl)methylidene]azanium?
The canonical SMILES for [amino(1,2,4-triazol-1-yl)methylidene]azanium is NC(=[NH2+])n1cncn1.
What is the InChIKey of [amino(1,2,4-triazol-1-yl)methylidene]azanium?
The InChIKey is CDIOIIJXUJXYPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1.
What are the key properties of [amino(1,2,4-triazol-1-yl)methylidene]azanium?
[amino(1,2,4-triazol-1-yl)methylidene]azanium has a molecular weight of 112.12 g/mol, XLogP of -2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(1,2,4-triazol-1-yl)methylidene]azanium is sourced from PubChem (CID 3387240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).