2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole

C9H16F3N3 — CID 69382209

IUPAC2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCC1N(C(C)C)N=CN1C(F)(F)F
InChIInChI=1S/C9H16F3N3/c1-4-5-8-14(9(10,11)12)6-13-15(8)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyTZDLQKNHKCMXJW-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.60
Rot. Bonds3

About 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole

2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69382209) has the molecular formula C9H16F3N3 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69382209
Molecular FormulaC9H16F3N3
Molecular Weight223.24 g/mol
Exact Mass223.13
IUPAC Name2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCC1N(C(C)C)N=CN1C(F)(F)F
InChIInChI=1S/C9H16F3N3/c1-4-5-8-14(9(10,11)12)6-13-15(8)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyTZDLQKNHKCMXJW-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 69382209) is 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole is CCCC1N(C(C)C)N=CN1C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is TZDLQKNHKCMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3/c1-4-5-8-14(9(10,11)12)6-13-15(8)7(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 223.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69382209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).