5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole

C6H9F2N3 — CID 166858325

IUPAC5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)C(F)(F)c1ncn[nH]1
InChIInChI=1S/C6H9F2N3/c1-4(2)6(7,8)5-9-3-10-11-5/h3-4H,1-2H3,(H,9,10,11)
InChIKeyKIHTYAIIUASDLL-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.55
Rot. Bonds2

About 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole

5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole (PubChem CID 166858325) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole
PubChem CID166858325
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)C(F)(F)c1ncn[nH]1
InChIInChI=1S/C6H9F2N3/c1-4(2)6(7,8)5-9-3-10-11-5/h3-4H,1-2H3,(H,9,10,11)
InChIKeyKIHTYAIIUASDLL-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole (CID 166858325) is 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole is CC(C)C(F)(F)c1ncn[nH]1.
What is the InChIKey of 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole?
The InChIKey is KIHTYAIIUASDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-4(2)6(7,8)5-9-3-10-11-5/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole?
5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-methylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 166858325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).