4-phenyl-5-(trifluoromethyl)-2H-triazole

C9H6F3N3 — CID 100950776

IUPAC4-phenyl-5-(trifluoromethyl)-2H-triazole
SMILESFC(F)(F)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)8-7(13-15-14-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)
InChIKeyKZRPNVFQRUNVNZ-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.49
Rot. Bonds1

About 4-phenyl-5-(trifluoromethyl)-2H-triazole

4-phenyl-5-(trifluoromethyl)-2H-triazole (PubChem CID 100950776) has the molecular formula C9H6F3N3 and a molecular weight of 213.16 g/mol. Its IUPAC name is 4-phenyl-5-(trifluoromethyl)-2H-triazole.

Molecular Properties

Compound Name4-phenyl-5-(trifluoromethyl)-2H-triazole
PubChem CID100950776
Molecular FormulaC9H6F3N3
Molecular Weight213.16 g/mol
Exact Mass213.05
IUPAC Name4-phenyl-5-(trifluoromethyl)-2H-triazole
SMILESFC(F)(F)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)8-7(13-15-14-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)
InChIKeyKZRPNVFQRUNVNZ-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-1H-1,2,3-triazole
CID 137153
4,5-Diphenyl-1,2,3-triazole
CID 613500
4-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 9899225
4-(2-Fluorophenyl)-1h-1,2,3-triazole
CID 9920462
3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-amine
CID 21897978
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4-Bromo-5-phenyl-1H-1,2,3-triazole
CID 51345776
4-(4-fluorophenyl)-1H-1,2,3-triazole
CID 9877471
4-[2-(trifluoromethyl)phenyl]-2H-triazole
CID 11694196
4-(3-Fluorophenyl)-1H-1,2,3-triazole
CID 71458329
4-chloro-5-phenyl-2H-triazole
CID 57403236
US10626095, Example 53
CID 117822233

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-(trifluoromethyl)-2H-triazole?
The IUPAC name of 4-phenyl-5-(trifluoromethyl)-2H-triazole (CID 100950776) is 4-phenyl-5-(trifluoromethyl)-2H-triazole.
What is the SMILES notation for 4-phenyl-5-(trifluoromethyl)-2H-triazole?
The canonical SMILES for 4-phenyl-5-(trifluoromethyl)-2H-triazole is FC(F)(F)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-(trifluoromethyl)-2H-triazole?
The InChIKey is KZRPNVFQRUNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3/c10-9(11,12)8-7(13-15-14-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15).
What are the key properties of 4-phenyl-5-(trifluoromethyl)-2H-triazole?
4-phenyl-5-(trifluoromethyl)-2H-triazole has a molecular weight of 213.16 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(trifluoromethyl)-2H-triazole is sourced from PubChem (CID 100950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).