[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine

C12H13BrF3N5 — CID 105316604

IUPAC[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
SMILESCn1ncnc1CC(NN)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3N5/c1-21-11(18-6-19-21)5-10(20-17)7-2-3-9(13)8(4-7)12(14,15)16/h2-4,6,10,20H,5,17H2,1H3
InChIKeyNRQIHFQABZMSPJ-UHFFFAOYSA-N
MW364.17 g/mol
LogP2.34
Rot. Bonds4

About [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine

[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine (PubChem CID 105316604) has the molecular formula C12H13BrF3N5 and a molecular weight of 364.17 g/mol. Its IUPAC name is [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine.

Molecular Properties

Compound Name[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
PubChem CID105316604
Molecular FormulaC12H13BrF3N5
Molecular Weight364.17 g/mol
Exact Mass363.03
IUPAC Name[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
SMILESCn1ncnc1CC(NN)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3N5/c1-21-11(18-6-19-21)5-10(20-17)7-2-3-9(13)8(4-7)12(14,15)16/h2-4,6,10,20H,5,17H2,1H3
InChIKeyNRQIHFQABZMSPJ-UHFFFAOYSA-N
XLogP2.34
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-difluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105197069
4-[1-hydrazinyl-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-N,N-dimethylaniline
CID 105316424
[1-(4-butoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105316582
[1-(3-bromo-5-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 107948316
[2-(2-methyl-1,2,4-triazol-3-yl)-1-pyridin-3-ylethyl]hydrazine
CID 105196128
[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 105332123
[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-thiophen-3-ylethyl]hydrazine
CID 105297852
[1-(3-bromo-4-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319130
[1-(2,4-dimethylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105316455
[1-(2-chloro-4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105215350
[1-(6-methoxypyridazin-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 103375604
3-hydrazinyl-N,N,2-trimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105238923

Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
The IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine (CID 105316604) is [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine.
What is the SMILES notation for [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
The canonical SMILES for [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine is Cn1ncnc1CC(NN)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
The InChIKey is NRQIHFQABZMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N5/c1-21-11(18-6-19-21)5-10(20-17)7-2-3-9(13)8(4-7)12(14,15)16/h2-4,6,10,20H,5,17H2,1H3.
What are the key properties of [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine has a molecular weight of 364.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine is sourced from PubChem (CID 105316604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).