1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C12H10F5N3 — CID 58152703

IUPAC1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C12H10F5N3/c1-7-3-4-9(8(2)5-7)20-6-18-10(19-20)11(13,14)12(15,16)17/h3-6H,1-2H3
InChIKeyVLSIGNLWQOBHFQ-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.54
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 58152703) has the molecular formula C12H10F5N3 and a molecular weight of 291.22 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID58152703
Molecular FormulaC12H10F5N3
Molecular Weight291.22 g/mol
Exact Mass291.08
IUPAC Name1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C12H10F5N3/c1-7-3-4-9(8(2)5-7)20-6-18-10(19-20)11(13,14)12(15,16)17/h3-6H,1-2H3
InChIKeyVLSIGNLWQOBHFQ-UHFFFAOYSA-N
XLogP3.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-Mesityl-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazol-2-ium tetrafluoroborate
CID 11551416
Bode Catalyst 3
CID 11973953
1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232
1-[4-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 125478471
4-[1-(difluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 104181394
tolyl-1H-1,2,4-triazole
CID 169042
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 11551417
1,5-Diphenyl-1,2,4-triazole
CID 759888
1-[1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]ethan-1-one
CID 146082444
3,4-Dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
CID 24822710

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (CID 58152703) is 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)(F)C(F)(F)F)n2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is VLSIGNLWQOBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3/c1-7-3-4-9(8(2)5-7)20-6-18-10(19-20)11(13,14)12(15,16)17/h3-6H,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 291.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 58152703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).