3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole

C11H17N3 — CID 70275704

IUPAC3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole
SMILESC=CCCc1nc(CCC=C)n(C)n1
InChIInChI=1S/C11H17N3/c1-4-6-8-10-12-11(9-7-5-2)14(3)13-10/h4-5H,1-2,6-9H2,3H3
InChIKeyMUTFAFYSGUFUAT-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.05
Rot. Bonds6

About 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole

3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole (PubChem CID 70275704) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole
PubChem CID70275704
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole
SMILESC=CCCc1nc(CCC=C)n(C)n1
InChIInChI=1S/C11H17N3/c1-4-6-8-10-12-11(9-7-5-2)14(3)13-10/h4-5H,1-2,6-9H2,3H3
InChIKeyMUTFAFYSGUFUAT-UHFFFAOYSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole (CID 70275704) is 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole is C=CCCc1nc(CCC=C)n(C)n1.
What is the InChIKey of 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole?
The InChIKey is MUTFAFYSGUFUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-4-6-8-10-12-11(9-7-5-2)14(3)13-10/h4-5H,1-2,6-9H2,3H3.
What are the key properties of 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole?
3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(but-3-enyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 70275704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).