4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane

C10H21N3 — CID 144852925

IUPAC4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane
SMILESC/C=C(\C)n1cnnc1.CC.CC
InChIInChI=1S/C6H9N3.2C2H6/c1-3-6(2)9-4-7-8-5-9;2*1-2/h3-5H,1-2H3;2*1-2H3/b6-3+;;
InChIKeyISSQDUSVYHZZAL-RRHCXGJISA-N
MW183.30 g/mol
LogP3.21
Rot. Bonds1

About 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane

4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane (PubChem CID 144852925) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane.

Molecular Properties

Compound Name4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane
PubChem CID144852925
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane
SMILESC/C=C(\C)n1cnnc1.CC.CC
InChIInChI=1S/C6H9N3.2C2H6/c1-3-6(2)9-4-7-8-5-9;2*1-2/h3-5H,1-2H3;2*1-2H3/b6-3+;;
InChIKeyISSQDUSVYHZZAL-RRHCXGJISA-N
XLogP3.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane?
The IUPAC name of 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane (CID 144852925) is 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane.
What is the SMILES notation for 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane?
The canonical SMILES for 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane is C/C=C(\C)n1cnnc1.CC.CC.
What is the InChIKey of 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane?
The InChIKey is ISSQDUSVYHZZAL-RRHCXGJISA-N. The full InChI is InChI=1S/C6H9N3.2C2H6/c1-3-6(2)9-4-7-8-5-9;2*1-2/h3-5H,1-2H3;2*1-2H3/b6-3+;;.
What are the key properties of 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane?
4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane has a molecular weight of 183.30 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane is sourced from PubChem (CID 144852925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).