5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine

C11H11BrF3N5 — CID 106796222

IUPAC5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(Br)cnc1NCCCc1ncn[nH]1
InChIInChI=1S/C11H11BrF3N5/c12-7-4-8(11(13,14)15)10(17-5-7)16-3-1-2-9-18-6-19-20-9/h4-6H,1-3H2,(H,16,17)(H,18,19,20)
InChIKeyJMXAVFIJQWCEPO-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.03
Rot. Bonds5

About 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine

5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 106796222) has the molecular formula C11H11BrF3N5 and a molecular weight of 350.14 g/mol. Its IUPAC name is 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID106796222
Molecular FormulaC11H11BrF3N5
Molecular Weight350.14 g/mol
Exact Mass349.01
IUPAC Name5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(Br)cnc1NCCCc1ncn[nH]1
InChIInChI=1S/C11H11BrF3N5/c12-7-4-8(11(13,14)15)10(17-5-7)16-3-1-2-9-18-6-19-20-9/h4-6H,1-3H2,(H,16,17)(H,18,19,20)
InChIKeyJMXAVFIJQWCEPO-UHFFFAOYSA-N
XLogP3.03
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3-phenylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106795999
5-bromo-N-octyl-3-(trifluoromethyl)pyridin-2-amine
CID 106796309
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline
CID 64532428
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
CID 106795932
5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796377
5-bromo-N-(2-cyclopentylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796000
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
CID 106796532
5-bromo-N-[2-(2-fluorophenyl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106795925
5-bromo-N-(2-thiophen-2-ylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106795936
5-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106404166
5-bromo-N-(2-cyclohexylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796001
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine (CID 106796222) is 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cc(Br)cnc1NCCCc1ncn[nH]1.
What is the InChIKey of 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is JMXAVFIJQWCEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N5/c12-7-4-8(11(13,14)15)10(17-5-7)16-3-1-2-9-18-6-19-20-9/h4-6H,1-3H2,(H,16,17)(H,18,19,20).
What are the key properties of 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine?
5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 350.14 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 106796222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).