5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine

C7H11BrF2N4 — CID 165479409

IUPAC5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine
SMILESCC(F)(F)CCCn1nc(N)nc1Br
InChIInChI=1S/C7H11BrF2N4/c1-7(9,10)3-2-4-14-5(8)12-6(11)13-14/h2-4H2,1H3,(H2,11,13)
InChIKeyXIIDGVYWIFSLQQ-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.06
Rot. Bonds4

About 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine

5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine (PubChem CID 165479409) has the molecular formula C7H11BrF2N4 and a molecular weight of 269.09 g/mol. Its IUPAC name is 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine
PubChem CID165479409
Molecular FormulaC7H11BrF2N4
Molecular Weight269.09 g/mol
Exact Mass268.01
IUPAC Name5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine
SMILESCC(F)(F)CCCn1nc(N)nc1Br
InChIInChI=1S/C7H11BrF2N4/c1-7(9,10)3-2-4-14-5(8)12-6(11)13-14/h2-4H2,1H3,(H2,11,13)
InChIKeyXIIDGVYWIFSLQQ-UHFFFAOYSA-N
XLogP2.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine (CID 165479409) is 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine is CC(F)(F)CCCn1nc(N)nc1Br.
What is the InChIKey of 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine?
The InChIKey is XIIDGVYWIFSLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF2N4/c1-7(9,10)3-2-4-14-5(8)12-6(11)13-14/h2-4H2,1H3,(H2,11,13).
What are the key properties of 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine?
5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine has a molecular weight of 269.09 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4,4-difluoropentyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 165479409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).