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

C19H14ClF4N3 — CID 59216031

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2cc(C(F)(F)F)ccc2Cl)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H14ClF4N3/c1-27-16(14-10-12(19(22,23)24)4-7-15(14)20)25-26-17(27)18(8-9-18)11-2-5-13(21)6-3-11/h2-7,10H,8-9H2,1H3
InChIKeyRGJSRIGQGAZIAL-UHFFFAOYSA-N
MW395.79 g/mol
LogP5.37
Rot. Bonds3

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole (PubChem CID 59216031) has the molecular formula C19H14ClF4N3 and a molecular weight of 395.79 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole
PubChem CID59216031
Molecular FormulaC19H14ClF4N3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2cc(C(F)(F)F)ccc2Cl)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H14ClF4N3/c1-27-16(14-10-12(19(22,23)24)4-7-15(14)20)25-26-17(27)18(8-9-18)11-2-5-13(21)6-3-11/h2-7,10H,8-9H2,1H3
InChIKeyRGJSRIGQGAZIAL-UHFFFAOYSA-N
XLogP5.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.79
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole (CID 59216031) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole is Cn1c(-c2cc(C(F)(F)F)ccc2Cl)nnc1C1(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole?
The InChIKey is RGJSRIGQGAZIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3/c1-27-16(14-10-12(19(22,23)24)4-7-15(14)20)25-26-17(27)18(8-9-18)11-2-5-13(21)6-3-11/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole?
3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole has a molecular weight of 395.79 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 59216031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).