3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole

C8H13N3 — CID 139453868

IUPAC3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole
SMILESC=C(CC)c1n[nH]c(CC)n1
InChIInChI=1S/C8H13N3/c1-4-6(3)8-9-7(5-2)10-11-8/h3-5H2,1-2H3,(H,9,10,11)
InChIKeyYQMCIXXZSMOZIR-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.79
Rot. Bonds3

About 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole

3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole (PubChem CID 139453868) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole
PubChem CID139453868
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole
SMILESC=C(CC)c1n[nH]c(CC)n1
InChIInChI=1S/C8H13N3/c1-4-6(3)8-9-7(5-2)10-11-8/h3-5H2,1-2H3,(H,9,10,11)
InChIKeyYQMCIXXZSMOZIR-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole (CID 139453868) is 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole is C=C(CC)c1n[nH]c(CC)n1.
What is the InChIKey of 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole?
The InChIKey is YQMCIXXZSMOZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-4-6(3)8-9-7(5-2)10-11-8/h3-5H2,1-2H3,(H,9,10,11).
What are the key properties of 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole?
3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole has a molecular weight of 151.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 139453868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).