5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole

C7H10F3N3 — CID 154057987

IUPAC5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H10F3N3/c1-2-3-4-5-11-6(13-12-5)7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyXGMDVAMDEHWDRF-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.17
Rot. Bonds3

About 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole

5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 154057987) has the molecular formula C7H10F3N3 and a molecular weight of 193.17 g/mol. Its IUPAC name is 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID154057987
Molecular FormulaC7H10F3N3
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H10F3N3/c1-2-3-4-5-11-6(13-12-5)7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyXGMDVAMDEHWDRF-UHFFFAOYSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 154057987) is 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole is CCCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is XGMDVAMDEHWDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3/c1-2-3-4-5-11-6(13-12-5)7(8,9)10/h2-4H2,1H3,(H,11,12,13).
What are the key properties of 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 193.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 154057987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).