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

C9H12BrF2N3 — CID 171075772

IUPAC3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1C1CCC(F)(F)CC1
InChIInChI=1S/C9H12BrF2N3/c1-15-7(13-8(10)14-15)6-2-4-9(11,12)5-3-6/h6H,2-5H2,1H3
InChIKeyRUTHLBQMRKLUAN-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.87
Rot. Bonds1

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

3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole (PubChem CID 171075772) has the molecular formula C9H12BrF2N3 and a molecular weight of 280.12 g/mol. Its IUPAC name is 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole
PubChem CID171075772
Molecular FormulaC9H12BrF2N3
Molecular Weight280.12 g/mol
Exact Mass279.02
IUPAC Name3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1C1CCC(F)(F)CC1
InChIInChI=1S/C9H12BrF2N3/c1-15-7(13-8(10)14-15)6-2-4-9(11,12)5-3-6/h6H,2-5H2,1H3
InChIKeyRUTHLBQMRKLUAN-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole (CID 171075772) is 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1C1CCC(F)(F)CC1.
What is the InChIKey of 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole?
The InChIKey is RUTHLBQMRKLUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3/c1-15-7(13-8(10)14-15)6-2-4-9(11,12)5-3-6/h6H,2-5H2,1H3.
What are the key properties of 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole?
3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole has a molecular weight of 280.12 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 171075772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).