1-(5-amino-2H-triazol-4-yl)ethanone

C4H6N4O — CID 10725351

IUPAC1-(5-amino-2H-triazol-4-yl)ethanone
SMILESCC(=O)c1n[nH]nc1N
InChIInChI=1S/C4H6N4O/c1-2(9)3-4(5)7-8-6-3/h1H3,(H3,5,6,7,8)
InChIKeyPNVXWLWLAMJCQS-UHFFFAOYSA-N
MW126.12 g/mol
LogP-0.41
Rot. Bonds1

About 1-(5-amino-2H-triazol-4-yl)ethanone

1-(5-amino-2H-triazol-4-yl)ethanone (PubChem CID 10725351) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 1-(5-amino-2H-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2H-triazol-4-yl)ethanone
PubChem CID10725351
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name1-(5-amino-2H-triazol-4-yl)ethanone
SMILESCC(=O)c1n[nH]nc1N
InChIInChI=1S/C4H6N4O/c1-2(9)3-4(5)7-8-6-3/h1H3,(H3,5,6,7,8)
InChIKeyPNVXWLWLAMJCQS-UHFFFAOYSA-N
XLogP-0.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2H-triazol-4-yl)ethanone?
The IUPAC name of 1-(5-amino-2H-triazol-4-yl)ethanone (CID 10725351) is 1-(5-amino-2H-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-amino-2H-triazol-4-yl)ethanone?
The canonical SMILES for 1-(5-amino-2H-triazol-4-yl)ethanone is CC(=O)c1n[nH]nc1N.
What is the InChIKey of 1-(5-amino-2H-triazol-4-yl)ethanone?
The InChIKey is PNVXWLWLAMJCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c1-2(9)3-4(5)7-8-6-3/h1H3,(H3,5,6,7,8).
What are the key properties of 1-(5-amino-2H-triazol-4-yl)ethanone?
1-(5-amino-2H-triazol-4-yl)ethanone has a molecular weight of 126.12 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2H-triazol-4-yl)ethanone is sourced from PubChem (CID 10725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).