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

C6H9N3 — CID 91325798

IUPAC5-but-2-en-2-yl-1H-1,2,4-triazole
SMILESCC=C(C)c1ncn[nH]1
InChIInChI=1S/C6H9N3/c1-3-5(2)6-7-4-8-9-6/h3-4H,1-2H3,(H,7,8,9)
InChIKeySJLHYRHAKLBNJV-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.23
Rot. Bonds1

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

5-but-2-en-2-yl-1H-1,2,4-triazole (PubChem CID 91325798) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 5-but-2-en-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-but-2-en-2-yl-1H-1,2,4-triazole
PubChem CID91325798
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name5-but-2-en-2-yl-1H-1,2,4-triazole
SMILESCC=C(C)c1ncn[nH]1
InChIInChI=1S/C6H9N3/c1-3-5(2)6-7-4-8-9-6/h3-4H,1-2H3,(H,7,8,9)
InChIKeySJLHYRHAKLBNJV-UHFFFAOYSA-N
XLogP1.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1H-1,2,4-triazole
CID 15745252
5-Ethenyl-1H-1,2,4-triazole
CID 19004185
5-(Propen-2-yl)-1h-1,2,4-triazole
CID 68753131
5-[(E)-3-fluoroprop-1-enyl]-1H-1,2,4-triazole
CID 88290905
5-(2-fluoropropan-2-yl)-1H-1,2,4-triazole
CID 154459933
5-(3-fluoroprop-1-enyl)-1H-1,2,4-triazole
CID 67571187
7,8-Dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazine
CID 21853774
5-prop-1-enyl-1H-1,2,4-triazole
CID 67571821
5-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 87792768
1-Methyl-5-prop-1-en-2-yl-1,2,4-triazole
CID 89524384
5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395

Frequently Asked Questions

What is the IUPAC name of 5-but-2-en-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-but-2-en-2-yl-1H-1,2,4-triazole (CID 91325798) is 5-but-2-en-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-but-2-en-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-but-2-en-2-yl-1H-1,2,4-triazole is CC=C(C)c1ncn[nH]1.
What is the InChIKey of 5-but-2-en-2-yl-1H-1,2,4-triazole?
The InChIKey is SJLHYRHAKLBNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-3-5(2)6-7-4-8-9-6/h3-4H,1-2H3,(H,7,8,9).
What are the key properties of 5-but-2-en-2-yl-1H-1,2,4-triazole?
5-but-2-en-2-yl-1H-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-en-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 91325798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).