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

C5H8BF3N3- — CID 63704673

IUPAC(3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
SMILESCc1nc(C)n(C[B-](F)(F)F)n1
InChIInChI=1S/C5H8BF3N3/c1-4-10-5(2)12(11-4)3-6(7,8)9/h3H2,1-2H3/q-1
InChIKeyIIQCYIMDMJJCKJ-UHFFFAOYSA-N
MW177.95 g/mol
LogP1.28
Rot. Bonds2

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

(3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide (PubChem CID 63704673) has the molecular formula C5H8BF3N3- and a molecular weight of 177.95 g/mol. Its IUPAC name is (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
PubChem CID63704673
Molecular FormulaC5H8BF3N3-
Molecular Weight177.95 g/mol
Exact Mass178.08
IUPAC Name(3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide
SMILESCc1nc(C)n(C[B-](F)(F)F)n1
InChIInChI=1S/C5H8BF3N3/c1-4-10-5(2)12(11-4)3-6(7,8)9/h3H2,1-2H3/q-1
InChIKeyIIQCYIMDMJJCKJ-UHFFFAOYSA-N
XLogP1.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.95
LogP ≤ 51.28
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

dimethyl-1H-1,2,4-triazole-5-carbonitrile
CID 82650970
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
N,N,3,5-tetramethyl-1,2,4-triazol-4-amine
CID 3419382
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
3-Chloro-1,5-dimethyl-1H-1,2,4-triazole
CID 143395
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
1-Ethyl-3,5-dimethyl-1H-1,2,4-triazole
CID 13010288
dimethyl-1H-1,2,4-triazole-3-carbonitrile
CID 82650969
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
CID 59233642
CID 59233642

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide (CID 63704673) is (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide is Cc1nc(C)n(C[B-](F)(F)F)n1.
What is the InChIKey of (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
The InChIKey is IIQCYIMDMJJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BF3N3/c1-4-10-5(2)12(11-4)3-6(7,8)9/h3H2,1-2H3/q-1.
What are the key properties of (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide?
(3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide has a molecular weight of 177.95 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2,4-triazol-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63704673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).