1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole

C15H13ClF3N5O — CID 140802930

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole
SMILESFCCc1ncc(Cc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)[nH]1
InChIInChI=1S/C15H13ClF3N5O/c16-12-2-1-11(6-13(12)25-15(18)19)24-8-10(22-23-24)5-9-7-20-14(21-9)3-4-17/h1-2,6-8,15H,3-5H2,(H,20,21)
InChIKeyYARYQZAWJKTAIF-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.35
Rot. Bonds7

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole

1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole (PubChem CID 140802930) has the molecular formula C15H13ClF3N5O and a molecular weight of 371.75 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole
PubChem CID140802930
Molecular FormulaC15H13ClF3N5O
Molecular Weight371.75 g/mol
Exact Mass371.08
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole
SMILESFCCc1ncc(Cc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)[nH]1
InChIInChI=1S/C15H13ClF3N5O/c16-12-2-1-11(6-13(12)25-15(18)19)24-8-10(22-23-24)5-9-7-20-14(21-9)3-4-17/h1-2,6-8,15H,3-5H2,(H,20,21)
InChIKeyYARYQZAWJKTAIF-UHFFFAOYSA-N
XLogP3.35
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole (CID 140802930) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole is FCCc1ncc(Cc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)[nH]1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole?
The InChIKey is YARYQZAWJKTAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O/c16-12-2-1-11(6-13(12)25-15(18)19)24-8-10(22-23-24)5-9-7-20-14(21-9)3-4-17/h1-2,6-8,15H,3-5H2,(H,20,21).
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole?
1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole has a molecular weight of 371.75 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole is sourced from PubChem (CID 140802930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).