5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

C14H16BrF3N4O — CID 155586758

IUPAC5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCCC(CC)Nc1nc(Br)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16BrF3N4O/c1-3-9(4-2)19-13-20-12(15)21-22(13)10-5-7-11(8-6-10)23-14(16,17)18/h5-9H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyQOBWHULLLWYNLM-UHFFFAOYSA-N
MW393.21 g/mol
LogP4.53
Rot. Bonds6

About 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (PubChem CID 155586758) has the molecular formula C14H16BrF3N4O and a molecular weight of 393.21 g/mol. Its IUPAC name is 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
PubChem CID155586758
Molecular FormulaC14H16BrF3N4O
Molecular Weight393.21 g/mol
Exact Mass392.05
IUPAC Name5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCCC(CC)Nc1nc(Br)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16BrF3N4O/c1-3-9(4-2)19-13-20-12(15)21-22(13)10-5-7-11(8-6-10)23-14(16,17)18/h5-9H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyQOBWHULLLWYNLM-UHFFFAOYSA-N
XLogP4.53
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 158482333
5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 161172584
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 163216385
N-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pentan-3-amine
CID 115667747
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134400456
N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 167212236
5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586796
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (CID 155586758) is 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is CCC(CC)Nc1nc(Br)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is QOBWHULLLWYNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N4O/c1-3-9(4-2)19-13-20-12(15)21-22(13)10-5-7-11(8-6-10)23-14(16,17)18/h5-9H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 393.21 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155586758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).