1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole

C14H12F3N5O — CID 118870087

IUPAC1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole
SMILESCc1nccn1Cc1cn(-c2ccc(F)c(OC(F)F)c2)nn1
InChIInChI=1S/C14H12F3N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3
InChIKeyOBJSITFIPOKILU-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.56
Rot. Bonds5

About 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole

1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole (PubChem CID 118870087) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole
PubChem CID118870087
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole
SMILESCc1nccn1Cc1cn(-c2ccc(F)c(OC(F)F)c2)nn1
InChIInChI=1S/C14H12F3N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3
InChIKeyOBJSITFIPOKILU-UHFFFAOYSA-N
XLogP2.56
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10071988, Example 167
CID 130302351
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 165
CID 130309507
US10071988, Example 499
CID 130309770
US10071988, Example 510
CID 130309783
US10071988, Example 503
CID 130309786
2-(2-Fluorophenyl)-5-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]imidazo[4,5-c]pyridine
CID 145971048
US9981950, Example 110
CID 118870090
2-[4-(3-Methoxy-phenyl)-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl]-pyrazine
CID 645774
(1E,4E)-1,5-bis[1-(3-methoxyphenyl)imidazol-2-yl]penta-1,4-dien-3-one
CID 145986279
3H-1,2,3-Triazolo[4,5-b]pyridine, 3-(3-methoxyphenyl)-
CID 9991272

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole (CID 118870087) is 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole is Cc1nccn1Cc1cn(-c2ccc(F)c(OC(F)F)c2)nn1.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
The InChIKey is OBJSITFIPOKILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole has a molecular weight of 323.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-fluorophenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).