3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole

C5H8F3N3 — CID 126515332

IUPAC3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole
SMILESCCN1C=C(C(F)(F)F)NN1
InChIInChI=1S/C5H8F3N3/c1-2-11-3-4(9-10-11)5(6,7)8/h3,9-10H,2H2,1H3
InChIKeyAKHBTVIKINJPDM-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.73
Rot. Bonds1

About 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole

3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole (PubChem CID 126515332) has the molecular formula C5H8F3N3 and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole
PubChem CID126515332
Molecular FormulaC5H8F3N3
Molecular Weight167.13 g/mol
Exact Mass167.07
IUPAC Name3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole
SMILESCCN1C=C(C(F)(F)F)NN1
InChIInChI=1S/C5H8F3N3/c1-2-11-3-4(9-10-11)5(6,7)8/h3,9-10H,2H2,1H3
InChIKeyAKHBTVIKINJPDM-UHFFFAOYSA-N
XLogP0.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole?
The IUPAC name of 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole (CID 126515332) is 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole.
What is the SMILES notation for 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole?
The canonical SMILES for 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole is CCN1C=C(C(F)(F)F)NN1.
What is the InChIKey of 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole?
The InChIKey is AKHBTVIKINJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N3/c1-2-11-3-4(9-10-11)5(6,7)8/h3,9-10H,2H2,1H3.
What are the key properties of 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole?
3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole has a molecular weight of 167.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(trifluoromethyl)-1,2-dihydrotriazole is sourced from PubChem (CID 126515332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).