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

C8H13N3 — CID 123795652

IUPAC3-but-2-en-2-yl-4-ethyl-1,2,4-triazole
SMILESCC=C(C)c1nncn1CC
InChIInChI=1S/C8H13N3/c1-4-7(3)8-10-9-6-11(8)5-2/h4,6H,5H2,1-3H3
InChIKeyLGFCITXYTITWMX-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.72
Rot. Bonds2

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

3-but-2-en-2-yl-4-ethyl-1,2,4-triazole (PubChem CID 123795652) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-but-2-en-2-yl-4-ethyl-1,2,4-triazole
PubChem CID123795652
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name3-but-2-en-2-yl-4-ethyl-1,2,4-triazole
SMILESCC=C(C)c1nncn1CC
InChIInChI=1S/C8H13N3/c1-4-7(3)8-10-9-6-11(8)5-2/h4,6H,5H2,1-3H3
InChIKeyLGFCITXYTITWMX-UHFFFAOYSA-N
XLogP1.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylprop-2-en-1-yl)-4-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperazine
CID 132426594
5-[(Z)-but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134469053
4-Ethyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 163390480
3-(2-Fluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 130561805
3-Prop-1-en-2-yl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143706140
4-(Difluoromethyl)-3-prop-1-en-2-yl-1,2,4-triazole
CID 162572947
1-Methyl-3(1-methyl-1,2,5,6-tetrahydro-3-pyridyl)-1,2,4-triazole
CID 10932009
3,6,7-trimethyl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 20650412
5H-pyrrolo[2,1-c][1,2,4]triazole
CID 22630679
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
3-propan-2-yl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 58783642
3-Tert-butyl-4-ethyl-1,2,4-triazole
CID 59485560

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole (CID 123795652) is 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole is CC=C(C)c1nncn1CC.
What is the InChIKey of 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole?
The InChIKey is LGFCITXYTITWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-4-7(3)8-10-9-6-11(8)5-2/h4,6H,5H2,1-3H3.
What are the key properties of 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole?
3-but-2-en-2-yl-4-ethyl-1,2,4-triazole has a molecular weight of 151.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 123795652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).