2-(difluoromethyl)-4-methyltriazole

C4H5F2N3 — CID 90707653

IUPAC2-(difluoromethyl)-4-methyltriazole
SMILESCc1cnn(C(F)F)n1
InChIInChI=1S/C4H5F2N3/c1-3-2-7-9(8-3)4(5)6/h2,4H,1H3
InChIKeyVAYFQIGNHASCHU-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.98
Rot. Bonds1

About 2-(difluoromethyl)-4-methyltriazole

2-(difluoromethyl)-4-methyltriazole (PubChem CID 90707653) has the molecular formula C4H5F2N3 and a molecular weight of 133.10 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-methyltriazole.

Molecular Properties

Compound Name2-(difluoromethyl)-4-methyltriazole
PubChem CID90707653
Molecular FormulaC4H5F2N3
Molecular Weight133.10 g/mol
Exact Mass133.05
IUPAC Name2-(difluoromethyl)-4-methyltriazole
SMILESCc1cnn(C(F)F)n1
InChIInChI=1S/C4H5F2N3/c1-3-2-7-9(8-3)4(5)6/h2,4H,1H3
InChIKeyVAYFQIGNHASCHU-UHFFFAOYSA-N
XLogP0.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-methyltriazole?
The IUPAC name of 2-(difluoromethyl)-4-methyltriazole (CID 90707653) is 2-(difluoromethyl)-4-methyltriazole.
What is the SMILES notation for 2-(difluoromethyl)-4-methyltriazole?
The canonical SMILES for 2-(difluoromethyl)-4-methyltriazole is Cc1cnn(C(F)F)n1.
What is the InChIKey of 2-(difluoromethyl)-4-methyltriazole?
The InChIKey is VAYFQIGNHASCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3/c1-3-2-7-9(8-3)4(5)6/h2,4H,1H3.
What are the key properties of 2-(difluoromethyl)-4-methyltriazole?
2-(difluoromethyl)-4-methyltriazole has a molecular weight of 133.10 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-methyltriazole is sourced from PubChem (CID 90707653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).