3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole

C6H7BrF3N3 — CID 126642531

IUPAC3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole
SMILESFC(F)(F)CCCn1cnc(Br)n1
InChIInChI=1S/C6H7BrF3N3/c7-5-11-4-13(12-5)3-1-2-6(8,9)10/h4H,1-3H2
InChIKeyDHADTHRTINOKFB-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.38
Rot. Bonds3

About 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole

3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole (PubChem CID 126642531) has the molecular formula C6H7BrF3N3 and a molecular weight of 258.04 g/mol. Its IUPAC name is 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole
PubChem CID126642531
Molecular FormulaC6H7BrF3N3
Molecular Weight258.04 g/mol
Exact Mass256.98
IUPAC Name3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole
SMILESFC(F)(F)CCCn1cnc(Br)n1
InChIInChI=1S/C6H7BrF3N3/c7-5-11-4-13(12-5)3-1-2-6(8,9)10/h4H,1-3H2
InChIKeyDHADTHRTINOKFB-UHFFFAOYSA-N
XLogP2.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-1-Ethyl-1H-1,2,4-Triazole
CID 590265
5-Bromo-1-propyl-1H-1,2,4-triazole
CID 71371139
5-bromo-1-(2-methylpropyl)-1H-1,2,4-triazole
CID 83638264
5-bromo-1-(cyclopropylmethyl)-1H-1,2,4-triazole
CID 131273102
5-bromo-1-cyclopropyl-1H-1,2,4-triazole
CID 155095314
4-Methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600070
1-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600083
4-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600088
1-(1,2,2,2-Tetrafluoroethyl)-1,2,4-triazole
CID 86033427
1-(2-fluoroethyl)-1H-1,2,4-triazole
CID 18406854
1-(2,2-difluoroethyl)-1H-[1,2,4]triazole
CID 18406943
1-(3-Fluoropropyl)-1,2,4-triazole
CID 22165690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole (CID 126642531) is 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole is FC(F)(F)CCCn1cnc(Br)n1.
What is the InChIKey of 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The InChIKey is DHADTHRTINOKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3/c7-5-11-4-13(12-5)3-1-2-6(8,9)10/h4H,1-3H2.
What are the key properties of 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole?
3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole has a molecular weight of 258.04 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole is sourced from PubChem (CID 126642531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).