5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine

C11H17BrF2N4 — CID 167794657

IUPAC5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCC(Nc1nc(Br)nn1C)C1CCC(F)(F)CC1
InChIInChI=1S/C11H17BrF2N4/c1-7(8-3-5-11(13,14)6-4-8)15-10-16-9(12)17-18(10)2/h7-8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyOVNHUDUSFKZDEN-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.20
Rot. Bonds3

About 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine

5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 167794657) has the molecular formula C11H17BrF2N4 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID167794657
Molecular FormulaC11H17BrF2N4
Molecular Weight323.19 g/mol
Exact Mass322.06
IUPAC Name5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCC(Nc1nc(Br)nn1C)C1CCC(F)(F)CC1
InChIInChI=1S/C11H17BrF2N4/c1-7(8-3-5-11(13,14)6-4-8)15-10-16-9(12)17-18(10)2/h7-8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyOVNHUDUSFKZDEN-UHFFFAOYSA-N
XLogP3.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,5S)-3,3-difluoro-N-methyl-5-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-amine
CID 144119520
2-Methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 112075637
2-Methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 112075638
1-Ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 112075648
5-N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazole-3,5-diamine
CID 58976514
3-N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazole-3,5-diamine
CID 58976963
3-N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazole-3,5-diamine;ethane
CID 91355626
5-N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazole-3,5-diamine;ethane
CID 91410657
N-(1-cyclohexylethyl)-1-methyltetrazol-5-amine
CID 63149846
N-(1-cyclohexylpropyl)-1-methyltetrazol-5-amine
CID 63149847
2-methyl-N-(2-methylcyclohexyl)-1,2,4-triazol-3-amine
CID 130660838
5-bromo-1-(3,4-dimethylcyclohexyl)-1H-1,2,4-triazol-3-amine
CID 165473225

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine (CID 167794657) is 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine is CC(Nc1nc(Br)nn1C)C1CCC(F)(F)CC1.
What is the InChIKey of 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is OVNHUDUSFKZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2N4/c1-7(8-3-5-11(13,14)6-4-8)15-10-16-9(12)17-18(10)2/h7-8H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine?
5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 323.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4,4-difluorocyclohexyl)ethyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 167794657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).