1-but-2-enyl-3,5-dimethyl-1,2,4-triazole

C8H13N3 — CID 91278220

IUPAC1-but-2-enyl-3,5-dimethyl-1,2,4-triazole
SMILESCC=CCn1nc(C)nc1C
InChIInChI=1S/C8H13N3/c1-4-5-6-11-8(3)9-7(2)10-11/h4-5H,6H2,1-3H3
InChIKeyCJRAEERHPXYJKK-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.47
Rot. Bonds2

About 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole

1-but-2-enyl-3,5-dimethyl-1,2,4-triazole (PubChem CID 91278220) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-but-2-enyl-3,5-dimethyl-1,2,4-triazole
PubChem CID91278220
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name1-but-2-enyl-3,5-dimethyl-1,2,4-triazole
SMILESCC=CCn1nc(C)nc1C
InChIInChI=1S/C8H13N3/c1-4-5-6-11-8(3)9-7(2)10-11/h4-5H,6H2,1-3H3
InChIKeyCJRAEERHPXYJKK-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethenyl-3,5-dimethyl-1H-1,2,4-triazole
CID 15696005
5-[(Z)-but-1-enyl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134468907
5-(Difluoromethyl)-3-ethenyl-1-methyl-1,2,4-triazole
CID 169809302
5-Ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 171542259
5-Ethenyl-1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 171723580
1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
1-Prop-2-enyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 101918498
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746356
3-(3,5-Diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746426
1-(2-Fluoroprop-2-enyl)-5-methyl-1,2,4-triazole
CID 144028656
1-Butyl-3,5-dimethyl-1,2,4-triazole
CID 20305069
5H-pyrrolo[1,2-b][1,2,4]triazole
CID 22630677

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole (CID 91278220) is 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole is CC=CCn1nc(C)nc1C.
What is the InChIKey of 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole?
The InChIKey is CJRAEERHPXYJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-4-5-6-11-8(3)9-7(2)10-11/h4-5H,6H2,1-3H3.
What are the key properties of 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole?
1-but-2-enyl-3,5-dimethyl-1,2,4-triazole has a molecular weight of 151.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 91278220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).