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

C14H13ClFN5 — CID 118870081

IUPAC1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H13ClFN5/c1-2-14-17-5-6-20(14)8-10-9-21(19-18-10)11-3-4-13(16)12(15)7-11/h3-7,9H,2,8H2,1H3
InChIKeyJFZBXZHTGAUVGD-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.87
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole (PubChem CID 118870081) has the molecular formula C14H13ClFN5 and a molecular weight of 305.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole
PubChem CID118870081
Molecular FormulaC14H13ClFN5
Molecular Weight305.74 g/mol
Exact Mass305.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole
SMILESCCc1nccn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H13ClFN5/c1-2-14-17-5-6-20(14)8-10-9-21(19-18-10)11-3-4-13(16)12(15)7-11/h3-7,9H,2,8H2,1H3
InChIKeyJFZBXZHTGAUVGD-UHFFFAOYSA-N
XLogP2.87
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole (CID 118870081) is 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole is CCc1nccn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
The InChIKey is JFZBXZHTGAUVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5/c1-2-14-17-5-6-20(14)8-10-9-21(19-18-10)11-3-4-13(16)12(15)7-11/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole?
1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole has a molecular weight of 305.74 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).