3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide

C9H14BF3N3- — CID 106746426

IUPAC3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1nc(CC)nc1CC)[B-](F)(F)F
InChIInChI=1S/C9H14BF3N3/c1-4-8-14-9(5-2)16(15-8)6-7(3)10(11,12)13/h3-6H2,1-2H3/q-1
InChIKeyMSTDHYSSHLWCJC-UHFFFAOYSA-N
MW232.04 g/mol
LogP2.35
Rot. Bonds5

About 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746426) has the molecular formula C9H14BF3N3- and a molecular weight of 232.04 g/mol. Its IUPAC name is 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746426
Molecular FormulaC9H14BF3N3-
Molecular Weight232.04 g/mol
Exact Mass232.12
IUPAC Name3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1nc(CC)nc1CC)[B-](F)(F)F
InChIInChI=1S/C9H14BF3N3/c1-4-8-14-9(5-2)16(15-8)6-7(3)10(11,12)13/h3-6H2,1-2H3/q-1
InChIKeyMSTDHYSSHLWCJC-UHFFFAOYSA-N
XLogP2.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Difluoromethyl)-1-methyl-3-prop-1-en-2-yl-1,2,4-triazole
CID 169840421
(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 63704673
Trifluoro-[(2-propyl-1,2,4-triazol-3-yl)methyl]boranuide
CID 65621390
(3,5-Diethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 65700817
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746356
1,3,5-Triethyl-1,2,4-triazole
CID 68193163
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
1-[(Z)-but-2-enyl]-3,5-dimethyl-1,2,4-triazole
CID 153661176
1-Methyl-3-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
CID 163231941
5-[(Z)-but-2-en-2-yl]-1,3-dimethyl-1,2,4-triazole
CID 163439948
Potassium (3,5-diethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 65700816
Potassium 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746355

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746426) is 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(Cn1nc(CC)nc1CC)[B-](F)(F)F.
What is the InChIKey of 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is MSTDHYSSHLWCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF3N3/c1-4-8-14-9(5-2)16(15-8)6-7(3)10(11,12)13/h3-6H2,1-2H3/q-1.
What are the key properties of 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 232.04 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).