2-amino-2-(2H-triazol-4-yl)acetaldehyde

C4H6N4O — CID 87170196

IUPAC2-amino-2-(2H-triazol-4-yl)acetaldehyde
SMILESNC(C=O)c1cn[nH]n1
InChIInChI=1S/C4H6N4O/c5-3(2-9)4-1-6-8-7-4/h1-3H,5H2,(H,6,7,8)
InChIKeyMSDHNHMJTMBOPD-UHFFFAOYSA-N
MW126.12 g/mol
LogP-1.00
Rot. Bonds2

About 2-amino-2-(2H-triazol-4-yl)acetaldehyde

2-amino-2-(2H-triazol-4-yl)acetaldehyde (PubChem CID 87170196) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 2-amino-2-(2H-triazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-amino-2-(2H-triazol-4-yl)acetaldehyde
PubChem CID87170196
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name2-amino-2-(2H-triazol-4-yl)acetaldehyde
SMILESNC(C=O)c1cn[nH]n1
InChIInChI=1S/C4H6N4O/c5-3(2-9)4-1-6-8-7-4/h1-3H,5H2,(H,6,7,8)
InChIKeyMSDHNHMJTMBOPD-UHFFFAOYSA-N
XLogP-1.00
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2H-triazol-4-yl)acetaldehyde?
The IUPAC name of 2-amino-2-(2H-triazol-4-yl)acetaldehyde (CID 87170196) is 2-amino-2-(2H-triazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-amino-2-(2H-triazol-4-yl)acetaldehyde?
The canonical SMILES for 2-amino-2-(2H-triazol-4-yl)acetaldehyde is NC(C=O)c1cn[nH]n1.
What is the InChIKey of 2-amino-2-(2H-triazol-4-yl)acetaldehyde?
The InChIKey is MSDHNHMJTMBOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c5-3(2-9)4-1-6-8-7-4/h1-3H,5H2,(H,6,7,8).
What are the key properties of 2-amino-2-(2H-triazol-4-yl)acetaldehyde?
2-amino-2-(2H-triazol-4-yl)acetaldehyde has a molecular weight of 126.12 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2H-triazol-4-yl)acetaldehyde is sourced from PubChem (CID 87170196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).