5-but-3-enyl-1H-1,2,4-triazole

C6H9N3 — CID 90977684

IUPAC5-but-3-enyl-1H-1,2,4-triazole
SMILESC=CCCc1ncn[nH]1
InChIInChI=1S/C6H9N3/c1-2-3-4-6-7-5-8-9-6/h2,5H,1,3-4H2,(H,7,8,9)
InChIKeyBOVWHZRJDZLCKI-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.92
Rot. Bonds3

About 5-but-3-enyl-1H-1,2,4-triazole

5-but-3-enyl-1H-1,2,4-triazole (PubChem CID 90977684) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 5-but-3-enyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-but-3-enyl-1H-1,2,4-triazole
PubChem CID90977684
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name5-but-3-enyl-1H-1,2,4-triazole
SMILESC=CCCc1ncn[nH]1
InChIInChI=1S/C6H9N3/c1-2-3-4-6-7-5-8-9-6/h2,5H,1,3-4H2,(H,7,8,9)
InChIKeyBOVWHZRJDZLCKI-UHFFFAOYSA-N
XLogP0.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

s-Triazole, 3-propyl-
CID 519726
3-Propyl-1H-1,2,4-triazole hydrochloride
CID 75530988
5-Ethenyl-1H-1,2,4-triazole
CID 19004185
3-Allyl-1,2,4-triazole
CID 54043543
5-(3-fluoropropyl)-1H-1,2,4-triazole
CID 67571226
5-[(E)-3-fluoroprop-1-enyl]-1H-1,2,4-triazole
CID 88290905
2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 53739760
5-(3-fluoroprop-1-enyl)-1H-1,2,4-triazole
CID 67571187
5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 102108005
3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one
CID 18770369
5-octadec-9-enyl-1H-1,2,4-triazole
CID 53678264
5-hex-1-enyl-1H-1,2,4-triazole
CID 54111576

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1H-1,2,4-triazole?
The IUPAC name of 5-but-3-enyl-1H-1,2,4-triazole (CID 90977684) is 5-but-3-enyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-but-3-enyl-1H-1,2,4-triazole?
The canonical SMILES for 5-but-3-enyl-1H-1,2,4-triazole is C=CCCc1ncn[nH]1.
What is the InChIKey of 5-but-3-enyl-1H-1,2,4-triazole?
The InChIKey is BOVWHZRJDZLCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-3-4-6-7-5-8-9-6/h2,5H,1,3-4H2,(H,7,8,9).
What are the key properties of 5-but-3-enyl-1H-1,2,4-triazole?
5-but-3-enyl-1H-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1H-1,2,4-triazole is sourced from PubChem (CID 90977684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).