2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole

C9H16F3N3 — CID 69382281

IUPAC2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(CC(C)C)C1C(F)(F)F
InChIInChI=1S/C9H16F3N3/c1-4-15-8(9(10,11)12)14(6-13-15)5-7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyNIGCDDOAGSGQKF-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.11
Rot. Bonds3

About 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole

2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69382281) has the molecular formula C9H16F3N3 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69382281
Molecular FormulaC9H16F3N3
Molecular Weight223.24 g/mol
Exact Mass223.13
IUPAC Name2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(CC(C)C)C1C(F)(F)F
InChIInChI=1S/C9H16F3N3/c1-4-15-8(9(10,11)12)14(6-13-15)5-7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyNIGCDDOAGSGQKF-UHFFFAOYSA-N
XLogP2.11
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole (CID 69382281) is 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole is CCN1N=CN(CC(C)C)C1C(F)(F)F.
What is the InChIKey of 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is NIGCDDOAGSGQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3/c1-4-15-8(9(10,11)12)14(6-13-15)5-7(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 223.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methylpropyl)-3-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69382281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).