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

C7H9BrF3N3 — CID 69382979

IUPAC4-bromo-1-butyl-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(Br)c1C(F)(F)F
InChIInChI=1S/C7H9BrF3N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3
InChIKeyBDNISCSCJWVFJS-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.86
Rot. Bonds3

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

4-bromo-1-butyl-5-(trifluoromethyl)triazole (PubChem CID 69382979) has the molecular formula C7H9BrF3N3 and a molecular weight of 272.07 g/mol. Its IUPAC name is 4-bromo-1-butyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-bromo-1-butyl-5-(trifluoromethyl)triazole
PubChem CID69382979
Molecular FormulaC7H9BrF3N3
Molecular Weight272.07 g/mol
Exact Mass270.99
IUPAC Name4-bromo-1-butyl-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(Br)c1C(F)(F)F
InChIInChI=1S/C7H9BrF3N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3
InChIKeyBDNISCSCJWVFJS-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.86
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
4-bromo-5-(2-fluoropropan-2-yl)-1-methyl-1H-1,2,3-triazole
CID 177799099
5-Bromo-1-methyl-4-(trifluoromethyl)triazole
CID 14489359
4-Bromo-1-methyl-5-(trifluoromethyl)triazole
CID 14489360
1-Butyl-4-fluoro-5-(trifluoromethyl)triazole
CID 69381703
5-Bromo-1-butyl-4-(trifluoromethyl)triazole
CID 69382953
5-Bromo-1-propyl-4-(trifluoromethyl)triazole
CID 69383135
5-Bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69385210
4-Bromo-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69385876
5-Bromo-1-hexyl-4-(trifluoromethyl)triazole
CID 69386342
4-Bromo-1-propyl-5-(trifluoromethyl)triazole
CID 69386697
4-Bromo-1-hexyl-5-(trifluoromethyl)triazole
CID 69386950

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-butyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-bromo-1-butyl-5-(trifluoromethyl)triazole (CID 69382979) is 4-bromo-1-butyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-bromo-1-butyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-bromo-1-butyl-5-(trifluoromethyl)triazole is CCCCn1nnc(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-butyl-5-(trifluoromethyl)triazole?
The InChIKey is BDNISCSCJWVFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3.
What are the key properties of 4-bromo-1-butyl-5-(trifluoromethyl)triazole?
4-bromo-1-butyl-5-(trifluoromethyl)triazole has a molecular weight of 272.07 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69382979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).