5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole

C4H4BrF2N3 — CID 155821892

IUPAC5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(C(F)F)nc1Br
InChIInChI=1S/C4H4BrF2N3/c1-10-4(5)8-3(9-10)2(6)7/h2H,1H3
InChIKeyNRJMGJPWVDXPLQ-UHFFFAOYSA-N
MW212.00 g/mol
LogP1.52
Rot. Bonds1

About 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole

5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole (PubChem CID 155821892) has the molecular formula C4H4BrF2N3 and a molecular weight of 212.00 g/mol. Its IUPAC name is 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole
PubChem CID155821892
Molecular FormulaC4H4BrF2N3
Molecular Weight212.00 g/mol
Exact Mass210.96
IUPAC Name5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(C(F)F)nc1Br
InChIInChI=1S/C4H4BrF2N3/c1-10-4(5)8-3(9-10)2(6)7/h2H,1H3
InChIKeyNRJMGJPWVDXPLQ-UHFFFAOYSA-N
XLogP1.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.00
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole (CID 155821892) is 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole is Cn1nc(C(F)F)nc1Br.
What is the InChIKey of 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
The InChIKey is NRJMGJPWVDXPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF2N3/c1-10-4(5)8-3(9-10)2(6)7/h2H,1H3.
What are the key properties of 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole has a molecular weight of 212.00 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 155821892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).