5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole

C6H7F3N4O2 — CID 69385246

IUPAC5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H7F3N4O2/c1-3(2)12-5(13(14)15)4(10-11-12)6(7,8)9/h3H,1-2H3
InChIKeyBXNYNEZEQQTPHV-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.79
Rot. Bonds2

About 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole

5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole (PubChem CID 69385246) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole
PubChem CID69385246
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H7F3N4O2/c1-3(2)12-5(13(14)15)4(10-11-12)6(7,8)9/h3H,1-2H3
InChIKeyBXNYNEZEQQTPHV-UHFFFAOYSA-N
XLogP1.79
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 69382117
CID 69382117
CID 69383913
CID 69383913
CID 69384512
CID 69384512
CID 69384658
CID 69384658
CID 69385042
CID 69385042
CID 69385182
CID 69385182
CID 69385352
CID 69385352
CID 69385620
CID 69385620
CID 69386415
CID 69386415
CID 69387320
CID 69387320
CID 69387517
CID 69387517
CID 87804011
CID 87804011

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole (CID 69385246) is 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole is CC(C)n1nnc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole?
The InChIKey is BXNYNEZEQQTPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-3(2)12-5(13(14)15)4(10-11-12)6(7,8)9/h3H,1-2H3.
What are the key properties of 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole?
5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole has a molecular weight of 224.14 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-propan-2-yl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).