4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole

C9H4F5N3 — CID 115395285

IUPAC4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
SMILESCn1cnnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H4F5N3/c1-17-2-15-16-9(17)3-4(10)6(12)8(14)7(13)5(3)11/h2H,1H3
InChIKeyZZIWDOWUXZXZFI-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.18
Rot. Bonds1

About 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole

4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole (PubChem CID 115395285) has the molecular formula C9H4F5N3 and a molecular weight of 249.14 g/mol. Its IUPAC name is 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
PubChem CID115395285
Molecular FormulaC9H4F5N3
Molecular Weight249.14 g/mol
Exact Mass249.03
IUPAC Name4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
SMILESCn1cnnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H4F5N3/c1-17-2-15-16-9(17)3-4(10)6(12)8(14)7(13)5(3)11/h2H,1H3
InChIKeyZZIWDOWUXZXZFI-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
CID 115395009
2,4-dimethyl-5-(4-methyl-1,2,4-triazol-3-yl)-1,3-oxazole
CID 115395448
3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
CID 115395337
2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 63188193
3-(4-bromophenyl)-4-methyl-1,2,4-triazole
CID 79014882
3-(3-fluoro-5-methoxy-4-phenylphenyl)-4-methyl-1,2,4-triazole
CID 170557744
2-(4-methyl-1,2,4-triazol-3-yl)pyrazine
CID 15455218
4-methyl-3-(1H-pyrrol-2-yl)-1,2,4-triazole
CID 136631027
3-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 115395215
ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole
CID 91546517
3-(3-bromo-4-methylphenyl)-4-methyl-1,2,4-triazole
CID 115395408
3-(3-chlorophenyl)-4-methyl-1,2,4-triazole
CID 79002375

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole (CID 115395285) is 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole is Cn1cnnc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
The InChIKey is ZZIWDOWUXZXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3/c1-17-2-15-16-9(17)3-4(10)6(12)8(14)7(13)5(3)11/h2H,1H3.
What are the key properties of 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole has a molecular weight of 249.14 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).