4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole

C14H12F3N5 — CID 118870061

IUPAC4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole
SMILESCc1nccn1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H12F3N5/c1-10-18-5-6-21(10)8-12-9-22(20-19-12)13-4-2-3-11(7-13)14(15,16)17/h2-7,9H,8H2,1H3
InChIKeyVFTFBBYRZOXORC-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.84
Rot. Bonds3

About 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole

4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole (PubChem CID 118870061) has the molecular formula C14H12F3N5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole
PubChem CID118870061
Molecular FormulaC14H12F3N5
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole
SMILESCc1nccn1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H12F3N5/c1-10-18-5-6-21(10)8-12-9-22(20-19-12)13-4-2-3-11(7-13)14(15,16)17/h2-7,9H,8H2,1H3
InChIKeyVFTFBBYRZOXORC-UHFFFAOYSA-N
XLogP2.84
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole (CID 118870061) is 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole is Cc1nccn1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole?
The InChIKey is VFTFBBYRZOXORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5/c1-10-18-5-6-21(10)8-12-9-22(20-19-12)13-4-2-3-11(7-13)14(15,16)17/h2-7,9H,8H2,1H3.
What are the key properties of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole?
4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole has a molecular weight of 307.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 118870061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).