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

C11H10BrF3N4O2 — CID 161172584

IUPAC5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCON(C)c1nc(Br)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10BrF3N4O2/c1-18(20-2)10-16-9(12)17-19(10)7-3-5-8(6-4-7)21-11(13,14)15/h3-6H,1-2H3
InChIKeyURJOEQNUOVFRTQ-UHFFFAOYSA-N
MW367.13 g/mol
LogP2.93
Rot. Bonds4

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

5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (PubChem CID 161172584) has the molecular formula C11H10BrF3N4O2 and a molecular weight of 367.13 g/mol. Its IUPAC name is 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
PubChem CID161172584
Molecular FormulaC11H10BrF3N4O2
Molecular Weight367.13 g/mol
Exact Mass365.99
IUPAC Name5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCON(C)c1nc(Br)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10BrF3N4O2/c1-18(20-2)10-16-9(12)17-19(10)7-3-5-8(6-4-7)21-11(13,14)15/h3-6H,1-2H3
InChIKeyURJOEQNUOVFRTQ-UHFFFAOYSA-N
XLogP2.93
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586758
2-bromo-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134400456
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 163216367
5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586796
4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585561
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
(4-methoxyphenyl)-[5-methyl-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methanone
CID 1489081
[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone
CID 1480016
4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 167212204
1-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethanol
CID 66489417

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (CID 161172584) is 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is CON(C)c1nc(Br)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is URJOEQNUOVFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4O2/c1-18(20-2)10-16-9(12)17-19(10)7-3-5-8(6-4-7)21-11(13,14)15/h3-6H,1-2H3.
What are the key properties of 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 367.13 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methoxy-N-methyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 161172584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).