3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine

C17H14ClF3N4O — CID 58243548

IUPAC3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(-c2ccncc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C17H14ClF3N4O/c1-17(2,26-14-12(20)6-9(19)7-13(14)21)16-24-23-15(25(16)3)10-4-5-22-8-11(10)18/h4-8H,1-3H3
InChIKeyOVMYAIZHSLEAPA-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.26
Rot. Bonds4

About 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine

3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 58243548) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine
PubChem CID58243548
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(-c2ccncc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C17H14ClF3N4O/c1-17(2,26-14-12(20)6-9(19)7-13(14)21)16-24-23-15(25(16)3)10-4-5-22-8-11(10)18/h4-8H,1-3H3
InChIKeyOVMYAIZHSLEAPA-UHFFFAOYSA-N
XLogP4.26
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine (CID 58243548) is 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine is Cn1c(-c2ccncc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OVMYAIZHSLEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-17(2,26-14-12(20)6-9(19)7-13(14)21)16-24-23-15(25(16)3)10-4-5-22-8-11(10)18/h4-8H,1-3H3.
What are the key properties of 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine?
3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 382.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 58243548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).