1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C9H6F3N3 — CID 125478471

IUPAC1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)7-1-3-8(4-2-7)15-6-13-5-14-15/h1-6H
InChIKeyLLQIAOLMRBUTSS-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.29
Rot. Bonds1

About 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 125478471) has the molecular formula C9H6F3N3 and a molecular weight of 213.16 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID125478471
Molecular FormulaC9H6F3N3
Molecular Weight213.16 g/mol
Exact Mass213.05
IUPAC Name1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)7-1-3-8(4-2-7)15-6-13-5-14-15/h1-6H
InChIKeyLLQIAOLMRBUTSS-UHFFFAOYSA-N
XLogP2.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
4-Phenyl-4H-1,2,4-triazole
CID 85340
1-(3-Trifluoromethyl-phenyl)-1H-tetrazole
CID 825506
2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
CID 2330455
[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole]
CID 11120110
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
1-[4-[(E)-2-nitroethenyl]phenyl]-1,2,4-triazole
CID 137727788
5-Bromo-1-phenyl-1H-1,2,4-triazole
CID 12217067
1-phenyl-1H-1,2,4-triazol-5-amine
CID 12433689
4-(3-amino-1H-1,2,4-triazol-1-yl)benzonitrile
CID 61176978
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 125478471) is 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is LLQIAOLMRBUTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3/c10-9(11,12)7-1-3-8(4-2-7)15-6-13-5-14-15/h1-6H.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 213.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 125478471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).