3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C16H10ClF4N3 — CID 11544921

IUPAC3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF4N3/c1-24-14(10-4-2-3-5-12(10)16(19,20)21)22-23-15(24)11-7-6-9(18)8-13(11)17/h2-8H,1H3
InChIKeyVAGOISNPRZPGOX-UHFFFAOYSA-N
MW355.72 g/mol
LogP4.96
Rot. Bonds2

About 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11544921) has the molecular formula C16H10ClF4N3 and a molecular weight of 355.72 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11544921
Molecular FormulaC16H10ClF4N3
Molecular Weight355.72 g/mol
Exact Mass355.05
IUPAC Name3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF4N3/c1-24-14(10-4-2-3-5-12(10)16(19,20)21)22-23-15(24)11-7-6-9(18)8-13(11)17/h2-8H,1H3
InChIKeyVAGOISNPRZPGOX-UHFFFAOYSA-N
XLogP4.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11544921) is 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccc(F)cc2Cl)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is VAGOISNPRZPGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3/c1-24-14(10-4-2-3-5-12(10)16(19,20)21)22-23-15(24)11-7-6-9(18)8-13(11)17/h2-8H,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 355.72 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11544921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).