2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol

C12H11F3N4O3 — CID 78319203

IUPAC2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H11F3N4O3/c1-11(2,20)10-6-18(17-16-10)7-3-4-9(19(21)22)8(5-7)12(13,14)15/h3-6,20H,1-2H3
InChIKeyHLGOEVBVUBQZED-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.42
Rot. Bonds3

About 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol

2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol (PubChem CID 78319203) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
PubChem CID78319203
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H11F3N4O3/c1-11(2,20)10-6-18(17-16-10)7-3-4-9(19(21)22)8(5-7)12(13,14)15/h3-6,20H,1-2H3
InChIKeyHLGOEVBVUBQZED-UHFFFAOYSA-N
XLogP2.42
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol (CID 78319203) is 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol?
The InChIKey is HLGOEVBVUBQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-11(2,20)10-6-18(17-16-10)7-3-4-9(19(21)22)8(5-7)12(13,14)15/h3-6,20H,1-2H3.
What are the key properties of 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol?
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol is sourced from PubChem (CID 78319203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).