5-bromo-1-propyl-4-(trifluoromethyl)triazole

C6H7BrF3N3 — CID 69383135

IUPAC5-bromo-1-propyl-4-(trifluoromethyl)triazole
SMILESCCCn1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C6H7BrF3N3/c1-2-3-13-5(7)4(11-12-13)6(8,9)10/h2-3H2,1H3
InChIKeyMNGJQOWFICUABH-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.47
Rot. Bonds2

About 5-bromo-1-propyl-4-(trifluoromethyl)triazole

5-bromo-1-propyl-4-(trifluoromethyl)triazole (PubChem CID 69383135) has the molecular formula C6H7BrF3N3 and a molecular weight of 258.04 g/mol. Its IUPAC name is 5-bromo-1-propyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-bromo-1-propyl-4-(trifluoromethyl)triazole
PubChem CID69383135
Molecular FormulaC6H7BrF3N3
Molecular Weight258.04 g/mol
Exact Mass256.98
IUPAC Name5-bromo-1-propyl-4-(trifluoromethyl)triazole
SMILESCCCn1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C6H7BrF3N3/c1-2-3-13-5(7)4(11-12-13)6(8,9)10/h2-3H2,1H3
InChIKeyMNGJQOWFICUABH-UHFFFAOYSA-N
XLogP2.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1,5-dimethyl-1H-1,2,3-triazole
CID 1499730
5-bromo-1,4-dimethyl-1H-1,2,3-triazole
CID 68559958
5-Bromo-1-methyl-4-(trifluoromethyl)triazole
CID 14489359
4-Bromo-1-methyl-5-(trifluoromethyl)triazole
CID 14489360
1-Ethyl-5-fluoro-4-(trifluoromethyl)triazole
CID 69381685
5-Bromo-1-butyl-4-(trifluoromethyl)triazole
CID 69382953
4-Bromo-1-butyl-5-(trifluoromethyl)triazole
CID 69382979
4-Methyl-1-propyl-5-(trifluoromethyl)triazole
CID 69383402
1-Ethyl-4-methyl-5-(trifluoromethyl)triazole
CID 69384163
1-Ethyl-5-methyl-4-(trifluoromethyl)triazole
CID 69384317
5-Fluoro-1-propyl-4-(trifluoromethyl)triazole
CID 69384662
5-Bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69385210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-bromo-1-propyl-4-(trifluoromethyl)triazole (CID 69383135) is 5-bromo-1-propyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-bromo-1-propyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-bromo-1-propyl-4-(trifluoromethyl)triazole is CCCn1nnc(C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-1-propyl-4-(trifluoromethyl)triazole?
The InChIKey is MNGJQOWFICUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3/c1-2-3-13-5(7)4(11-12-13)6(8,9)10/h2-3H2,1H3.
What are the key properties of 5-bromo-1-propyl-4-(trifluoromethyl)triazole?
5-bromo-1-propyl-4-(trifluoromethyl)triazole has a molecular weight of 258.04 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69383135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).