3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole

C9H15N3 — CID 88985313

IUPAC3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole
SMILESC=CCCC(C)c1n[nH]c(C)n1
InChIInChI=1S/C9H15N3/c1-4-5-6-7(2)9-10-8(3)11-12-9/h4,7H,1,5-6H2,2-3H3,(H,10,11,12)
InChIKeyJFWNNROHFNXQOU-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.18
Rot. Bonds4

About 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole

3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole (PubChem CID 88985313) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole
PubChem CID88985313
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole
SMILESC=CCCC(C)c1n[nH]c(C)n1
InChIInChI=1S/C9H15N3/c1-4-5-6-7(2)9-10-8(3)11-12-9/h4,7H,1,5-6H2,2-3H3,(H,10,11,12)
InChIKeyJFWNNROHFNXQOU-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.18
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 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole (CID 88985313) is 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole is C=CCCC(C)c1n[nH]c(C)n1.
What is the InChIKey of 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole?
The InChIKey is JFWNNROHFNXQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-4-5-6-7(2)9-10-8(3)11-12-9/h4,7H,1,5-6H2,2-3H3,(H,10,11,12).
What are the key properties of 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole?
3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole has a molecular weight of 165.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-en-2-yl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 88985313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).