5-but-3-en-2-yl-1H-1,2,4-triazole

C6H9N3 — CID 138708516

IUPAC5-but-3-en-2-yl-1H-1,2,4-triazole
SMILESC=CC(C)c1ncn[nH]1
InChIInChI=1S/C6H9N3/c1-3-5(2)6-7-4-8-9-6/h3-5H,1H2,2H3,(H,7,8,9)
InChIKeyPWZVTBFNMMZYQN-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.09
Rot. Bonds2

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

5-but-3-en-2-yl-1H-1,2,4-triazole (PubChem CID 138708516) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 5-but-3-en-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-but-3-en-2-yl-1H-1,2,4-triazole
PubChem CID138708516
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name5-but-3-en-2-yl-1H-1,2,4-triazole
SMILESC=CC(C)c1ncn[nH]1
InChIInChI=1S/C6H9N3/c1-3-5(2)6-7-4-8-9-6/h3-5H,1H2,2H3,(H,7,8,9)
InChIKeyPWZVTBFNMMZYQN-UHFFFAOYSA-N
XLogP1.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.09
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 5-but-3-en-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-but-3-en-2-yl-1H-1,2,4-triazole (CID 138708516) is 5-but-3-en-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-but-3-en-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-but-3-en-2-yl-1H-1,2,4-triazole is C=CC(C)c1ncn[nH]1.
What is the InChIKey of 5-but-3-en-2-yl-1H-1,2,4-triazole?
The InChIKey is PWZVTBFNMMZYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-3-5(2)6-7-4-8-9-6/h3-5H,1H2,2H3,(H,7,8,9).
What are the key properties of 5-but-3-en-2-yl-1H-1,2,4-triazole?
5-but-3-en-2-yl-1H-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 138708516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).