5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole

C7H8F3N3 — CID 102108005

IUPAC5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESC=CCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H8F3N3/c1-2-3-4-5-11-6(13-12-5)7(8,9)10/h2H,1,3-4H2,(H,11,12,13)
InChIKeyIBAZIEQXQZNJHX-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.94
Rot. Bonds3

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

5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 102108005) has the molecular formula C7H8F3N3 and a molecular weight of 191.16 g/mol. Its IUPAC name is 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID102108005
Molecular FormulaC7H8F3N3
Molecular Weight191.16 g/mol
Exact Mass191.07
IUPAC Name5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESC=CCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H8F3N3/c1-2-3-4-5-11-6(13-12-5)7(8,9)10/h2H,1,3-4H2,(H,11,12,13)
InChIKeyIBAZIEQXQZNJHX-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.94
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

5-(1,1-difluorobut-3-enyl)-1H-1,2,4-triazole-3-carbonitrile
CID 12095233
5-(2,2-difluoroethenyl)-3-(1-fluoroethenyl)-1H-1,2,4-triazole
CID 20684993
5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 61337117
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 123830937
ethane;5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 145329480
3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 174959255
3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 61279554
5-(difluoromethyl)-3-propyl-1H-1,2,4-triazole
CID 61336731
3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole
CID 61337314
3-propyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 61337910
5-propyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 65709751
5-methyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 65712762

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 102108005) is 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole is C=CCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is IBAZIEQXQZNJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3/c1-2-3-4-5-11-6(13-12-5)7(8,9)10/h2H,1,3-4H2,(H,11,12,13).
What are the key properties of 5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 191.16 g/mol, XLogP of 1.94, 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-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 102108005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).