2-(1,2,4-triazol-1-yl)ethanamine

C4H8N4 — CID 3039957

IUPAC2-(1,2,4-triazol-1-yl)ethanamine
SMILESNCCn1cncn1
InChIInChI=1S/C4H8N4/c5-1-2-8-4-6-3-7-8/h3-4H,1-2,5H2
InChIKeyIDWZESHNJMMWTR-UHFFFAOYSA-N
MW112.14 g/mol
LogP-0.76
Rot. Bonds2

About 2-(1,2,4-triazol-1-yl)ethanamine

2-(1,2,4-triazol-1-yl)ethanamine (PubChem CID 3039957) has the molecular formula C4H8N4 and a molecular weight of 112.14 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethanamine.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethanamine
PubChem CID3039957
Molecular FormulaC4H8N4
Molecular Weight112.14 g/mol
Exact Mass112.07
IUPAC Name2-(1,2,4-triazol-1-yl)ethanamine
SMILESNCCn1cncn1
InChIInChI=1S/C4H8N4/c5-1-2-8-4-6-3-7-8/h3-4H,1-2,5H2
InChIKeyIDWZESHNJMMWTR-UHFFFAOYSA-N
XLogP-0.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethanamine?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethanamine (CID 3039957) is 2-(1,2,4-triazol-1-yl)ethanamine.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethanamine?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethanamine is NCCn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethanamine?
The InChIKey is IDWZESHNJMMWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4/c5-1-2-8-4-6-3-7-8/h3-4H,1-2,5H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)ethanamine?
2-(1,2,4-triazol-1-yl)ethanamine has a molecular weight of 112.14 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethanamine is sourced from PubChem (CID 3039957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).