3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole

C9H15N3 — CID 141179558

IUPAC3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole
SMILESC=CCCc1nnc(C)n1CC
InChIInChI=1S/C9H15N3/c1-4-6-7-9-11-10-8(3)12(9)5-2/h4H,1,5-7H2,2-3H3
InChIKeyHCEMGZIHKWWVLR-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.73
Rot. Bonds4

About 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole

3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole (PubChem CID 141179558) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole
PubChem CID141179558
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole
SMILESC=CCCc1nnc(C)n1CC
InChIInChI=1S/C9H15N3/c1-4-6-7-9-11-10-8(3)12(9)5-2/h4H,1,5-7H2,2-3H3
InChIKeyHCEMGZIHKWWVLR-UHFFFAOYSA-N
XLogP1.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.73
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

4-Methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole
CID 68912308
3-Allyl-4-methyl-1,2,4-triazole
CID 129875053
4-Butyl-3,5-dimethyl-1,2,4-triazole
CID 20305067
3-methyl-7H-pyrrolo[2,1-c][1,2,4]triazole
CID 20722811
5-But-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 22119612
3-(Chloromethyl)-4-methyl-5-prop-2-enyl-1,2,4-triazole
CID 23462210
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
3-Tert-butyl-4-methyl-5-pent-4-enyl-1,2,4-triazole
CID 57691877
3-propan-2-yl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 58783642
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
5-But-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997919
3-Methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59299764

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole (CID 141179558) is 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole is C=CCCc1nnc(C)n1CC.
What is the InChIKey of 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole?
The InChIKey is HCEMGZIHKWWVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-4-6-7-9-11-10-8(3)12(9)5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole?
3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole has a molecular weight of 165.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-ethyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 141179558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).