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

C7H10BF3N3- — CID 106746356

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1nc(C)nc1C)[B-](F)(F)F
InChIInChI=1S/C7H10BF3N3/c1-5(8(9,10)11)4-14-7(3)12-6(2)13-14/h1,4H2,2-3H3/q-1
InChIKeyRUGZTSCBQAZOET-UHFFFAOYSA-N
MW203.98 g/mol
LogP1.84
Rot. Bonds3

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

3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746356) has the molecular formula C7H10BF3N3- and a molecular weight of 203.98 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746356
Molecular FormulaC7H10BF3N3-
Molecular Weight203.98 g/mol
Exact Mass204.09
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1nc(C)nc1C)[B-](F)(F)F
InChIInChI=1S/C7H10BF3N3/c1-5(8(9,10)11)4-14-7(3)12-6(2)13-14/h1,4H2,2-3H3/q-1
InChIKeyRUGZTSCBQAZOET-UHFFFAOYSA-N
XLogP1.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.98
LogP ≤ 51.84
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

(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
(2-Ethyl-1,2,4-triazol-3-yl)methyl-trifluoroboranuide
CID 65621392
Trifluoro-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]boranuide
CID 65621396
(3,5-Diethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
CID 65700817
3-(3,5-Diethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746426
1-(2-Fluoroprop-2-enyl)-5-methyl-1,2,4-triazole
CID 144028656
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
3-Ethenyl-1,5-dimethyl-1,2,4-triazole
CID 129222124
CID 142346879
CID 142346879
5-Ethenyl-1,3-dimethyl-1,2,4-triazole
CID 143191750
1-[(Z)-but-2-enyl]-3,5-dimethyl-1,2,4-triazole
CID 153661176

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746356) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(Cn1nc(C)nc1C)[B-](F)(F)F.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is RUGZTSCBQAZOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BF3N3/c1-5(8(9,10)11)4-14-7(3)12-6(2)13-14/h1,4H2,2-3H3/q-1.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 203.98 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).