1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine

C9H12BrF3N4 — CID 163204494

IUPAC1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine
SMILESCn1nc(Br)nc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H12BrF3N4/c1-16-8(14-7(10)15-16)17-4-2-6(3-5-17)9(11,12)13/h6H,2-5H2,1H3
InChIKeyBEYKPIHMCXCSNF-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.36
Rot. Bonds1

About 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine

1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine (PubChem CID 163204494) has the molecular formula C9H12BrF3N4 and a molecular weight of 313.12 g/mol. Its IUPAC name is 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine
PubChem CID163204494
Molecular FormulaC9H12BrF3N4
Molecular Weight313.12 g/mol
Exact Mass312.02
IUPAC Name1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine
SMILESCn1nc(Br)nc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H12BrF3N4/c1-16-8(14-7(10)15-16)17-4-2-6(3-5-17)9(11,12)13/h6H,2-5H2,1H3
InChIKeyBEYKPIHMCXCSNF-UHFFFAOYSA-N
XLogP2.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine (CID 163204494) is 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine is Cn1nc(Br)nc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine?
The InChIKey is BEYKPIHMCXCSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4/c1-16-8(14-7(10)15-16)17-4-2-6(3-5-17)9(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine?
1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine has a molecular weight of 313.12 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 163204494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).