3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

C8H9F6N3 — CID 174959255

IUPAC3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
SMILESFC(F)(F)CCc1n[nH]c(CCC(F)(F)F)n1
InChIInChI=1S/C8H9F6N3/c9-7(10,11)3-1-5-15-6(17-16-5)2-4-8(12,13)14/h1-4H2,(H,15,16,17)
InChIKeyAHDXDPDNXMCORC-UHFFFAOYSA-N
MW261.17 g/mol
LogP2.79
Rot. Bonds4

About 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole (PubChem CID 174959255) has the molecular formula C8H9F6N3 and a molecular weight of 261.17 g/mol. Its IUPAC name is 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
PubChem CID174959255
Molecular FormulaC8H9F6N3
Molecular Weight261.17 g/mol
Exact Mass261.07
IUPAC Name3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
SMILESFC(F)(F)CCc1n[nH]c(CCC(F)(F)F)n1
InChIInChI=1S/C8H9F6N3/c9-7(10,11)3-1-5-15-6(17-16-5)2-4-8(12,13)14/h1-4H2,(H,15,16,17)
InChIKeyAHDXDPDNXMCORC-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole (CID 174959255) is 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole is FC(F)(F)CCc1n[nH]c(CCC(F)(F)F)n1.
What is the InChIKey of 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
The InChIKey is AHDXDPDNXMCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3/c9-7(10,11)3-1-5-15-6(17-16-5)2-4-8(12,13)14/h1-4H2,(H,15,16,17).
What are the key properties of 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole?
3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole has a molecular weight of 261.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,3,3-trifluoropropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 174959255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).