1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole

C15H14ClF2N5O — CID 118870179

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C15H14ClF2N5O/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-12(16)13(7-11)24-15(17)18/h3-7,9,15H,2,8H2,1H3
InChIKeyRPRRSXXASCSWCX-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.33
Rot. Bonds6

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole

1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole (PubChem CID 118870179) has the molecular formula C15H14ClF2N5O and a molecular weight of 353.76 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole
PubChem CID118870179
Molecular FormulaC15H14ClF2N5O
Molecular Weight353.76 g/mol
Exact Mass353.09
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C15H14ClF2N5O/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-12(16)13(7-11)24-15(17)18/h3-7,9,15H,2,8H2,1H3
InChIKeyRPRRSXXASCSWCX-UHFFFAOYSA-N
XLogP3.33
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole (CID 118870179) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole is CCc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The InChIKey is RPRRSXXASCSWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N5O/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-12(16)13(7-11)24-15(17)18/h3-7,9,15H,2,8H2,1H3.
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole has a molecular weight of 353.76 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-ethylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).