4-(3-methylbut-2-enyl)-2H-triazole

C7H11N3 — CID 89396723

IUPAC4-(3-methylbut-2-enyl)-2H-triazole
SMILESCC(C)=CCc1cn[nH]n1
InChIInChI=1S/C7H11N3/c1-6(2)3-4-7-5-8-10-9-7/h3,5H,4H2,1-2H3,(H,8,9,10)
InChIKeyKEJHRIZMDUGPOW-UHFFFAOYSA-N
MW137.19 g/mol
LogP1.31
Rot. Bonds2

About 4-(3-methylbut-2-enyl)-2H-triazole

4-(3-methylbut-2-enyl)-2H-triazole (PubChem CID 89396723) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 4-(3-methylbut-2-enyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-methylbut-2-enyl)-2H-triazole
PubChem CID89396723
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name4-(3-methylbut-2-enyl)-2H-triazole
SMILESCC(C)=CCc1cn[nH]n1
InChIInChI=1S/C7H11N3/c1-6(2)3-4-7-5-8-10-9-7/h3,5H,4H2,1-2H3,(H,8,9,10)
InChIKeyKEJHRIZMDUGPOW-UHFFFAOYSA-N
XLogP1.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enyl)-2H-triazole?
The IUPAC name of 4-(3-methylbut-2-enyl)-2H-triazole (CID 89396723) is 4-(3-methylbut-2-enyl)-2H-triazole.
What is the SMILES notation for 4-(3-methylbut-2-enyl)-2H-triazole?
The canonical SMILES for 4-(3-methylbut-2-enyl)-2H-triazole is CC(C)=CCc1cn[nH]n1.
What is the InChIKey of 4-(3-methylbut-2-enyl)-2H-triazole?
The InChIKey is KEJHRIZMDUGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-6(2)3-4-7-5-8-10-9-7/h3,5H,4H2,1-2H3,(H,8,9,10).
What are the key properties of 4-(3-methylbut-2-enyl)-2H-triazole?
4-(3-methylbut-2-enyl)-2H-triazole has a molecular weight of 137.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enyl)-2H-triazole is sourced from PubChem (CID 89396723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).