1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole

C9H14F3N3 — CID 69381537

IUPAC1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
SMILESCCn1nnc(CC(C)C)c1C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-4-15-8(9(10,11)12)7(13-14-15)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyXNMAFISRYHIRNM-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.52
Rot. Bonds3

About 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole

1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole (PubChem CID 69381537) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
PubChem CID69381537
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
SMILESCCn1nnc(CC(C)C)c1C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-4-15-8(9(10,11)12)7(13-14-15)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyXNMAFISRYHIRNM-UHFFFAOYSA-N
XLogP2.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
The IUPAC name of 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole (CID 69381537) is 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole is CCn1nnc(CC(C)C)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
The InChIKey is XNMAFISRYHIRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-4-15-8(9(10,11)12)7(13-14-15)5-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole has a molecular weight of 221.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69381537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).