1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole

C15H16ClF2N5 — CID 118890853

IUPAC1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(C2C=C(C(F)F)C(Cl)=CC2)nn1
InChIInChI=1S/C15H16ClF2N5/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-13(16)12(7-11)15(17)18/h4-7,9,11,15H,2-3,8H2,1H3
InChIKeyHEVUXGSOKSNCBG-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole

1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole (PubChem CID 118890853) has the molecular formula C15H16ClF2N5 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole
PubChem CID118890853
Molecular FormulaC15H16ClF2N5
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(C2C=C(C(F)F)C(Cl)=CC2)nn1
InChIInChI=1S/C15H16ClF2N5/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-13(16)12(7-11)15(17)18/h4-7,9,11,15H,2-3,8H2,1H3
InChIKeyHEVUXGSOKSNCBG-UHFFFAOYSA-N
XLogP3.34
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole (CID 118890853) is 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole is CCc1nccn1Cc1cn(C2C=C(C(F)F)C(Cl)=CC2)nn1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The InChIKey is HEVUXGSOKSNCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N5/c1-2-14-19-5-6-22(14)8-10-9-23(21-20-10)11-3-4-13(16)12(7-11)15(17)18/h4-7,9,11,15H,2-3,8H2,1H3.
What are the key properties of 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole?
1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole has a molecular weight of 339.78 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[(2-ethylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118890853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).