3-methyl-1,4-bis(trifluoromethyl)-2H-triazole

C5H5F6N3 — CID 87528238

IUPAC3-methyl-1,4-bis(trifluoromethyl)-2H-triazole
SMILESCN1NN(C(F)(F)F)C=C1C(F)(F)F
InChIInChI=1S/C5H5F6N3/c1-13-3(4(6,7)8)2-14(12-13)5(9,10)11/h2,12H,1H3
InChIKeyZASBFCIGSMMSIY-UHFFFAOYSA-N
MW221.10 g/mol
LogP1.58
Rot. Bonds

About 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole

3-methyl-1,4-bis(trifluoromethyl)-2H-triazole (PubChem CID 87528238) has the molecular formula C5H5F6N3 and a molecular weight of 221.10 g/mol. Its IUPAC name is 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole.

Molecular Properties

Compound Name3-methyl-1,4-bis(trifluoromethyl)-2H-triazole
PubChem CID87528238
Molecular FormulaC5H5F6N3
Molecular Weight221.10 g/mol
Exact Mass221.04
IUPAC Name3-methyl-1,4-bis(trifluoromethyl)-2H-triazole
SMILESCN1NN(C(F)(F)F)C=C1C(F)(F)F
InChIInChI=1S/C5H5F6N3/c1-13-3(4(6,7)8)2-14(12-13)5(9,10)11/h2,12H,1H3
InChIKeyZASBFCIGSMMSIY-UHFFFAOYSA-N
XLogP1.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole?
The IUPAC name of 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole (CID 87528238) is 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole.
What is the SMILES notation for 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole?
The canonical SMILES for 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole is CN1NN(C(F)(F)F)C=C1C(F)(F)F.
What is the InChIKey of 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole?
The InChIKey is ZASBFCIGSMMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F6N3/c1-13-3(4(6,7)8)2-14(12-13)5(9,10)11/h2,12H,1H3.
What are the key properties of 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole?
3-methyl-1,4-bis(trifluoromethyl)-2H-triazole has a molecular weight of 221.10 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-bis(trifluoromethyl)-2H-triazole is sourced from PubChem (CID 87528238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).