1-ethyl-5-ethynyl-1,2,4-triazole

C6H7N3 — CID 115011095

IUPAC1-ethyl-5-ethynyl-1,2,4-triazole
SMILESC#Cc1ncnn1CC
InChIInChI=1S/C6H7N3/c1-3-6-7-5-8-9(6)4-2/h1,5H,4H2,2H3
InChIKeyLOALUNCLQOMHBS-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.28
Rot. Bonds1

About 1-ethyl-5-ethynyl-1,2,4-triazole

1-ethyl-5-ethynyl-1,2,4-triazole (PubChem CID 115011095) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 1-ethyl-5-ethynyl-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-ethynyl-1,2,4-triazole
PubChem CID115011095
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name1-ethyl-5-ethynyl-1,2,4-triazole
SMILESC#Cc1ncnn1CC
InChIInChI=1S/C6H7N3/c1-3-6-7-5-8-9(6)4-2/h1,5H,4H2,2H3
InChIKeyLOALUNCLQOMHBS-UHFFFAOYSA-N
XLogP0.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-methyliodanuidyl-1,2,4-triazole
CID 178160647
5-chloro-1-ethyl-1,2,4-triazole
CID 45117660
1-ethyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 174742689
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
CID 130529478
2-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 115012064
acetic acid;2-ethyl-N-methyl-1,2,4-triazol-3-amine
CID 173090839
1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone
CID 130529584
1-(2-ethyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 126978879
2-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 130529956
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
5-cyclobutyl-1-ethyl-1,2,4-triazole
CID 101129673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-ethynyl-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-ethynyl-1,2,4-triazole (CID 115011095) is 1-ethyl-5-ethynyl-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-ethynyl-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-ethynyl-1,2,4-triazole is C#Cc1ncnn1CC.
What is the InChIKey of 1-ethyl-5-ethynyl-1,2,4-triazole?
The InChIKey is LOALUNCLQOMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-3-6-7-5-8-9(6)4-2/h1,5H,4H2,2H3.
What are the key properties of 1-ethyl-5-ethynyl-1,2,4-triazole?
1-ethyl-5-ethynyl-1,2,4-triazole has a molecular weight of 121.14 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-ethynyl-1,2,4-triazole is sourced from PubChem (CID 115011095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).