3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride

C18H16Cl2FN3 — CID 162314574

IUPAC3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(-c2ccc(F)cc2Cl)nnc1C1(c2ccccc2)CC1
InChIInChI=1S/C18H15ClFN3.ClH/c1-23-16(14-8-7-13(20)11-15(14)19)21-22-17(23)18(9-10-18)12-5-3-2-4-6-12;/h2-8,11H,9-10H2,1H3;1H
InChIKeyFPLMWEREJIEJNL-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.78
Rot. Bonds3

About 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride

3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride (PubChem CID 162314574) has the molecular formula C18H16Cl2FN3 and a molecular weight of 364.25 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
PubChem CID162314574
Molecular FormulaC18H16Cl2FN3
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(-c2ccc(F)cc2Cl)nnc1C1(c2ccccc2)CC1
InChIInChI=1S/C18H15ClFN3.ClH/c1-23-16(14-8-7-13(20)11-15(14)19)21-22-17(23)18(9-10-18)12-5-3-2-4-6-12;/h2-8,11H,9-10H2,1H3;1H
InChIKeyFPLMWEREJIEJNL-UHFFFAOYSA-N
XLogP4.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.78
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-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride (CID 162314574) is 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride is Cl.Cn1c(-c2ccc(F)cc2Cl)nnc1C1(c2ccccc2)CC1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride?
The InChIKey is FPLMWEREJIEJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3.ClH/c1-23-16(14-8-7-13(20)11-15(14)19)21-22-17(23)18(9-10-18)12-5-3-2-4-6-12;/h2-8,11H,9-10H2,1H3;1H.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride?
3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride has a molecular weight of 364.25 g/mol, XLogP of 4.78, 3 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-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 162314574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).